N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-3-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)propanamide

• ChemBase编号: 770324
• 分子式: C18H20N4O2S
• 平均质量: 356.442
• 单一同位素质量: 356.1306969
• SMILES: c1(=O)n(c2c([nH]1)cccc2)CCC(=O)NC1c2nc(sc2CCC1)C
• Canonical SMILES: O=C(NC1CCCc2c1nc(s2)C)CCn1c(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C18H20N4O2S/c1-11-19-17-13(6-4-8-15(17)25-11)20-16(23)9-10-22-14-7-3-2-5-12(14)21-18(22)24/h2-3,5,7,13H,4,6,8-10H2,1H3,(H,20,23)(H,21,24)
• InChIKey: VDDLHUFLQNKLEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-3-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)propanamide
• IUPAC传统名: N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-3-(2-oxo-3H-1,3-benzodiazol-1-yl)propanamide
• 别名: N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-3-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 12.727993
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1806724
• LogD (pH = 7.4): 2.1833265
• Log P: 2.1833622
• 摩尔折射率: 96.5481 cm^3
• 极化性: 36.218914 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.4
• LOG S: -3.85
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 4