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

• ChemBase编号: 347904
• 分子式: C21H23FN4O2S
• 平均质量: 414.4963232
• 单一同位素质量: 414.15257522
• SMILES: c12c(c3ncccc3)cc(cc1CC(O2)CNC(=O)C[C@H]1NC(=S)N[C@@H](C1)C)F
• Canonical SMILES: C[C@@H]1C[C@@H](CC(=O)NCC2Cc3c(O2)c(cc(c3)F)c2ccccn2)NC(=S)N1
• InChI: InChI=1S/C21H23FN4O2S/c1-12-6-15(26-21(29)25-12)10-19(27)24-11-16-8-13-7-14(22)9-17(20(13)28-16)18-4-2-3-5-23-18/h2-5,7,9,12,15-16H,6,8,10-11H2,1H3,(H,24,27)(H2,25,26,29)/t12-,15+,16?/m1/s1
• InChIKey: GJCXRKQXIDTFQN-AVPQSEQGSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-fluoro-7-(pyridin-2-yl)-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-{[5-fluoro-7-(pyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]acetamide
• 别名: N-{[5-fluoro-7-(2-pyridinyl)-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: 14.132059
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.167279
• LogD (pH = 7.4): 2.1716485
• Log P: 2.1717045
• 摩尔折射率: 111.7709 cm^3
• 极化性: 44.580673 Å^3
• 极化表面积: 75.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.82
• LOG S: -6.54
• 极化表面积: 75.28 Å^2
• 可自由旋转的化学键: 5