1-cyclohexyl-4-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)benzoyl]-1,4-diazepane

• ChemBase编号: 528020
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: n1(nnnc1C)c1cc(C(=O)N2CCN(C3CCCCC3)CCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)n1nnnc1C)N1CCCN(CC1)C1CCCCC1
• InChI: InChI=1S/C20H28N6O/c1-16-21-22-23-26(16)19-10-5-7-17(15-19)20(27)25-12-6-11-24(13-14-25)18-8-3-2-4-9-18/h5,7,10,15,18H,2-4,6,8-9,11-14H2,1H3
• InChIKey: KECTYIGBVIPBJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-4-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)benzoyl]-1,4-diazepane
• IUPAC传统名: 1-cyclohexyl-4-[3-(5-methyl-1,2,3,4-tetrazol-1-yl)benzoyl]-1,4-diazepane
• 别名: 1-cyclohexyl-4-[3-(5-methyl-1H-tetrazol-1-yl)benzoyl]-1,4-diazepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0981033
• LogD (pH = 7.4): 0.4594624
• Log P: 2.1380773
• 摩尔折射率: 108.2351 cm^3
• 极化性: 40.578484 Å^3
• 极化表面积: 67.15 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: 5
• 质子供体: 0
• Log P: 1.97
• LOG S: -3.57
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3