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

• ChemBase编号: 421511
• 分子式: C24H28ClN3O4S
• 平均质量: 490.01482
• 单一同位素质量: 489.14890507
• SMILES: C1(=S)N[C@H](CC(=O)NCC2Oc3c(cc(c4c(ccc(c4)OC)OC)cc3Cl)C2)C[C@H](N1)C
• Canonical SMILES: COc1ccc(cc1c1cc2CC(Oc2c(c1)Cl)CNC(=O)C[C@@H]1C[C@@H](C)NC(=S)N1)OC
• InChI: InChI=1S/C24H28ClN3O4S/c1-13-6-16(28-24(33)27-13)10-22(29)26-12-18-8-15-7-14(9-20(25)23(15)32-18)19-11-17(30-2)4-5-21(19)31-3/h4-5,7,9,11,13,16,18H,6,8,10,12H2,1-3H3,(H,26,29)(H2,27,28,33)/t13-,16+,18?/m1/s1
• InChIKey: CJOFCXWMHBFGFI-YDXVHPOTSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-chloro-5-(2,5-dimethoxyphenyl)-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-chloro-5-(2,5-dimethoxyphenyl)-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-chloro-5-(2,5-dimethoxyphenyl)-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: 14.082685
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.1495268
• LogD (pH = 7.4): 3.1495268
• Log P: 3.1495268
• 摩尔折射率: 131.8146 cm^3
• 极化性: 52.74132 Å^3
• 极化表面积: 80.85 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 4.1
• LOG S: -7.62
• 极化表面积: 80.85 Å^2
• 可自由旋转的化学键: 5