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

• ChemBase编号: 513360
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: c1(nnn[nH]1)c1c(C(=O)N2CCN(c3c(C)cccc3)CCC2)cccc1
• Canonical SMILES: O=C(c1ccccc1c1[nH]nnn1)N1CCCN(CC1)c1ccccc1C
• InChI: InChI=1S/C20H22N6O/c1-15-7-2-5-10-18(15)25-11-6-12-26(14-13-25)20(27)17-9-4-3-8-16(17)19-21-23-24-22-19/h2-5,7-10H,6,11-14H2,1H3,(H,21,22,23,24)
• InChIKey: BDVPJMARVOFROD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0814476
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6012398
• LogD (pH = 7.4): 1.2610462
• Log P: 1.7674178
• 摩尔折射率: 118.7472 cm^3
• 极化性: 39.478603 Å^3
• 极化表面积: 78.01 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: 1
• Log P: 1.42
• LOG S: -3.06
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 3