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

• ChemBase编号: 413083
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: n1c(nnn1C)c1ccc(C(=O)N2CCN(C3CCCCC3)CCC2)cc1
• Canonical SMILES: Cn1nnc(n1)c1ccc(cc1)C(=O)N1CCCN(CC1)C1CCCCC1
• InChI: InChI=1S/C20H28N6O/c1-24-22-19(21-23-24)16-8-10-17(11-9-16)20(27)26-13-5-12-25(14-15-26)18-6-3-2-4-7-18/h8-11,18H,2-7,12-15H2,1H3
• InChIKey: MNEDVDBQBAIZLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-4-[4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)benzoyl]-1,4-diazepane
• IUPAC传统名: 1-cyclohexyl-4-[4-(2-methyl-1,2,3,4-tetrazol-5-yl)benzoyl]-1,4-diazepane
• 别名: 1-cyclohexyl-4-[4-(2-methyl-2H-tetrazol-5-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): -0.24493405
• LogD (pH = 7.4): 1.4021775
• Log P: 3.0339482
• 摩尔折射率: 129.4377 cm^3
• 极化性: 40.579037 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: 2.4
• LOG S: -3.94
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3