1-[2-(1H-1,3-benzodiazol-1-yl)ethyl]-4-(cyclopropylmethyl)-1,4-diazepane-6-carboxylic acid

• ChemBase编号: 355587
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: n1cn(c2c1cccc2)CCN1CC(C(=O)O)CN(CC2CC2)CC1
• Canonical SMILES: OC(=O)C1CN(CCN(C1)CC1CC1)CCn1cnc2c1cccc2
• InChI: InChI=1S/C19H26N4O2/c24-19(25)16-12-21(7-8-22(13-16)11-15-5-6-15)9-10-23-14-20-17-3-1-2-4-18(17)23/h1-4,14-16H,5-13H2,(H,24,25)
• InChIKey: YQXGMIMYLXWSFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(1H-1,3-benzodiazol-1-yl)ethyl]-4-(cyclopropylmethyl)-1,4-diazepane-6-carboxylic acid
• IUPAC传统名: 1-[2-(1,3-benzodiazol-1-yl)ethyl]-4-(cyclopropylmethyl)-1,4-diazepane-6-carboxylic acid
• 别名: 1-[2-(1H-benzimidazol-1-yl)ethyl]-4-(cyclopropylmethyl)-1,4-diazepane-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.8987958
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6212777
• LogD (pH = 7.4): -0.95055383
• Log P: -0.940429
• 摩尔折射率: 96.7173 cm^3
• 极化性: 38.76967 Å^3
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.96
• LOG S: -5.44
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 6