2-{4-[3-(1H-1,3-benzodiazol-1-yl)propanoyl]-6-hydroxy-1,4-diazepan-1-yl}acetic acid

• ChemBase编号: 440289
• 分子式: C17H22N4O4
• 平均质量: 346.38098
• 单一同位素质量: 346.1641052
• SMILES: N1(C(=O)CCn2cnc3c2cccc3)CC(CN(CC(=O)O)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)CCn1cnc2c1cccc2)CC(=O)O
• InChI: InChI=1S/C17H22N4O4/c22-13-9-19(11-17(24)25)7-8-20(10-13)16(23)5-6-21-12-18-14-3-1-2-4-15(14)21/h1-4,12-13,22H,5-11H2,(H,24,25)
• InChIKey: SZIUXMURDQQZKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[3-(1H-1,3-benzodiazol-1-yl)propanoyl]-6-hydroxy-1,4-diazepan-1-yl}acetic acid
• IUPAC传统名: {4-[3-(1,3-benzodiazol-1-yl)propanoyl]-6-hydroxy-1,4-diazepan-1-yl}acetic acid
• 别名: {4-[3-(1H-benzimidazol-1-yl)propanoyl]-6-hydroxy-1,4-diazepan-1-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 1.3918251
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.4532046
• LogD (pH = 7.4): -3.2046285
• Log P: -3.1822793
• 摩尔折射率: 90.362 cm^3
• 极化性: 36.215137 Å^3
• 极化表面积: 98.9 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: 6
• 质子供体: 2
• Log P: 0.54
• LOG S: -4.26
• 极化表面积: 98.9 Å^2
• 可自由旋转的化学键: 5