N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]acetamide

• ChemBase编号: 330202
• 分子式: C25H28FN3O3S
• 平均质量: 469.5715232
• 单一同位素质量: 469.18354099
• SMILES: c1(c2c(cc(c1)C)CC(O2)CNC(=O)C[C@H]1NC(=S)N[C@@H](C1)C)c1cc(C(=O)C)ccc1F
• Canonical SMILES: C[C@@H]1C[C@@H](CC(=O)NCC2Cc3c(O2)c(cc(c3)C)c2cc(ccc2F)C(=O)C)NC(=S)N1
• InChI: InChI=1S/C25H28FN3O3S/c1-13-6-17-9-19(12-27-23(31)11-18-8-14(2)28-25(33)29-18)32-24(17)21(7-13)20-10-16(15(3)30)4-5-22(20)26/h4-7,10,14,18-19H,8-9,11-12H2,1-3H3,(H,27,31)(H2,28,29,33)/t14-,18+,19?/m1/s1
• InChIKey: FZWOPMNGRTYVJD-FQPPOJKCSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]acetamide
• IUPAC传统名: N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]acetamide
• 别名: N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-[(4S*,6R*)-6-methyl-2-thioxohexahydro-4-pyrimidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.130125
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.0745957
• LogD (pH = 7.4): 3.0745955
• Log P: 3.0745957
• 摩尔折射率: 129.7438 cm^3
• 极化性: 50.97499 Å^3
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 4.0
• LOG S: -7.86
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 6