3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)-1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]propan-1-one

• ChemBase编号: 684206
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: n1nn(c(n1)C)CCC(=O)N1CCN(CCC1)CCCc1ccccc1
• Canonical SMILES: O=C(N1CCCN(CC1)CCCc1ccccc1)CCn1nnnc1C
• InChI: InChI=1S/C19H28N6O/c1-17-20-21-22-25(17)14-10-19(26)24-13-6-12-23(15-16-24)11-5-9-18-7-3-2-4-8-18/h2-4,7-8H,5-6,9-16H2,1H3
• InChIKey: FHCMZLRVEAAEJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)-1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]propan-1-one
• IUPAC传统名: 3-(5-methyl-1,2,3,4-tetrazol-1-yl)-1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]propan-1-one
• 别名: 1-[3-(5-methyl-1H-tetrazol-1-yl)propanoyl]-4-(3-phenylpropyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.742137
• LogD (pH = 7.4): -0.0062736846
• Log P: 1.1959643
• 摩尔折射率: 115.259 cm^3
• 极化性: 38.93816 Å^3
• 极化表面积: 67.15 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: 5
• 质子供体: 0
• Log P: 1.74
• LOG S: -3.29
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 7