1-cyclopropanecarbonyl-4-[(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-1,4-diazepan-6-ol

• ChemBase编号: 422790
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: n1c([nH]c2c1ccc(c2C)C)CN1CC(CN(C(=O)C2CC2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)C1CC1)Cc1nc2c([nH]1)c(C)c(cc2)C
• InChI: InChI=1S/C19H26N4O2/c1-12-3-6-16-18(13(12)2)21-17(20-16)11-22-7-8-23(10-15(24)9-22)19(25)14-4-5-14/h3,6,14-15,24H,4-5,7-11H2,1-2H3,(H,20,21)
• InChIKey: XHMMTJCKUKCIPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropanecarbonyl-4-[(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-1,4-diazepan-6-ol
• IUPAC传统名: 1-cyclopropanecarbonyl-4-[(4,5-dimethyl-3H-1,3-benzodiazol-2-yl)methyl]-1,4-diazepan-6-ol
• 别名: 1-(cyclopropylcarbonyl)-4-[(6,7-dimethyl-1H-benzimidazol-2-yl)methyl]-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 12.072647
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7608858
• LogD (pH = 7.4): 1.4972585
• Log P: 1.5243852
• 摩尔折射率: 96.6036 cm^3
• 极化性: 38.47989 Å^3
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.01
• LOG S: -3.41
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 3