1-cyclohexyl-4-[3-(2-methyl-1H-1,3-benzodiazol-1-yl)propanoyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 375735
• 分子式: C28H35N5O3
• 平均质量: 489.6092
• 单一同位素质量: 489.27399001
• SMILES: n1(c(nc2c1cccc2)C)CCC(=O)N1CC(=O)N(CC(C1)OCc1cnccc1)C1CCCCC1
• Canonical SMILES: O=C(N1CC(OCc2cccnc2)CN(C(=O)C1)C1CCCCC1)CCn1c(C)nc2c1cccc2
• InChI: InChI=1S/C28H35N5O3/c1-21-30-25-11-5-6-12-26(25)32(21)15-13-27(34)31-17-24(36-20-22-8-7-14-29-16-22)18-33(28(35)19-31)23-9-3-2-4-10-23/h5-8,11-12,14,16,23-24H,2-4,9-10,13,15,17-20H2,1H3
• InChIKey: RJAQMPVQMZGSLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-4-[3-(2-methyl-1H-1,3-benzodiazol-1-yl)propanoyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 1-cyclohexyl-4-[3-(2-methyl-1,3-benzodiazol-1-yl)propanoyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• 别名: 1-cyclohexyl-4-[3-(2-methyl-1H-benzimidazol-1-yl)propanoyl]-6-(3-pyridinylmethoxy)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 19.414804
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.485788
• LogD (pH = 7.4): 2.2029068
• Log P: 2.227381
• 摩尔折射率: 136.6203 cm^3
• 极化性: 54.37042 Å^3
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.62
• LOG S: -4.04
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 7