3-(1H-1,3-benzodiazol-2-yl)-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]propan-1-one

• ChemBase编号: 716266
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: n1c([nH]c2c1cccc2)CCC(=O)N1CCN(Cc2ccncc2)CCC1
• Canonical SMILES: O=C(N1CCCN(CC1)Cc1ccncc1)CCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C21H25N5O/c27-21(7-6-20-23-18-4-1-2-5-19(18)24-20)26-13-3-12-25(14-15-26)16-17-8-10-22-11-9-17/h1-2,4-5,8-11H,3,6-7,12-16H2,(H,23,24)
• InChIKey: AJIKIFBOZUACSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-1,3-benzodiazol-2-yl)-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]propan-1-one
• IUPAC传统名: 3-(1H-1,3-benzodiazol-2-yl)-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]propan-1-one
• 别名: 2-{3-oxo-3-[4-(4-pyridinylmethyl)-1,4-diazepan-1-yl]propyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.82428
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0115227
• LogD (pH = 7.4): 0.87576866
• Log P: 1.261721
• 摩尔折射率: 105.2893 cm^3
• 极化性: 41.934162 Å^3
• 极化表面积: 65.12 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: 4
• 质子供体: 1
• Log P: 1.59
• LOG S: -1.91
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 5