2-[5-(azepan-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]acetamide

• ChemBase编号: 428515
• 分子式: C17H31N7O
• 平均质量: 349.47434
• 单一同位素质量: 349.25900865
• SMILES: n1(c(nnn1)CN1CCCCCC1)CC(=O)N(CC1N(CCC1)C)C
• Canonical SMILES: CN(C(=O)Cn1nnnc1CN1CCCCCC1)CC1CCCN1C
• InChI: InChI=1S/C17H31N7O/c1-21-9-7-8-15(21)12-22(2)17(25)14-24-16(18-19-20-24)13-23-10-5-3-4-6-11-23/h15H,3-14H2,1-2H3
• InChIKey: ALERIIUQQWIOKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(azepan-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]acetamide
• IUPAC传统名: 2-[5-(azepan-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]acetamide
• 别名: 2-[5-(1-azepanylmethyl)-1H-tetrazol-1-yl]-N-methyl-N-[(1-methyl-2-pyrrolidinyl)methyl]acetamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.922314
• LogD (pH = 7.4): -1.0611854
• Log P: 0.2648116
• 摩尔折射率: 111.0778 cm^3
• 极化性: 37.675068 Å^3
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.89
• LOG S: 1.03
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 6