N,N-dimethyl-1-[4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzoyl]azepan-4-amine

• ChemBase编号: 369761
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: n1nn(cn1)Cc1ccc(C(=O)N2CCC(N(C)C)CCC2)cc1
• Canonical SMILES: CN(C1CCCN(CC1)C(=O)c1ccc(cc1)Cn1cnnn1)C
• InChI: InChI=1S/C17H24N6O/c1-21(2)16-4-3-10-22(11-9-16)17(24)15-7-5-14(6-8-15)12-23-13-18-19-20-23/h5-8,13,16H,3-4,9-12H2,1-2H3
• InChIKey: CTLICTVQACCPRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-1-[4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzoyl]azepan-4-amine
• IUPAC传统名: N,N-dimethyl-1-[4-(1,2,3,4-tetrazol-1-ylmethyl)benzoyl]azepan-4-amine
• 别名: N,N-dimethyl-1-[4-(1H-tetrazol-1-ylmethyl)benzoyl]-4-azepanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.5174253
• LogD (pH = 7.4): -1.4455255
• Log P: 0.91934603
• 摩尔折射率: 107.1147 cm^3
• 极化性: 35.11607 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.18
• LOG S: -3.06
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4