2-cyclopropyl-1-{6-hydroxy-4-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-1,4-diazepan-1-yl}ethan-1-one

• ChemBase编号: 414629
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(nc2c(n1C)cccc2)CN1CC(CN(C(=O)CC2CC2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)CC1CC1)Cc1nc2c(n1C)cccc2
• InChI: InChI=1S/C19H26N4O2/c1-21-17-5-3-2-4-16(17)20-18(21)13-22-8-9-23(12-15(24)11-22)19(25)10-14-6-7-14/h2-5,14-15,24H,6-13H2,1H3
• InChIKey: AKIPXOZILLMOSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-1-{6-hydroxy-4-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-1,4-diazepan-1-yl}ethan-1-one
• IUPAC传统名: 2-cyclopropyl-1-{6-hydroxy-4-[(1-methyl-1,3-benzodiazol-2-yl)methyl]-1,4-diazepan-1-yl}ethanone
• 别名: 1-(cyclopropylacetyl)-4-[(1-methyl-1H-benzimidazol-2-yl)methyl]-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.49649
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.083170995
• LogD (pH = 7.4): 0.879432
• Log P: 0.90981996
• 摩尔折射率: 95.993 cm^3
• 极化性: 38.55699 Å^3
• 极化表面积: 61.6 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: 4
• 质子供体: 1
• Log P: 2.18
• LOG S: -3.56
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 4