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

• ChemBase编号: 376033
• 分子式: C21H31N7O2
• 平均质量: 413.51654
• 单一同位素质量: 413.25392327
• SMILES: n1(c(nnn1)CN1CCCCCC1)CC(=O)N(Cc1ccncc1)CC1OCCC1
• Canonical SMILES: O=C(N(Cc1ccncc1)CC1CCCO1)Cn1nnnc1CN1CCCCCC1
• InChI: InChI=1S/C21H31N7O2/c29-21(17-28-20(23-24-25-28)16-26-11-3-1-2-4-12-26)27(15-19-6-5-13-30-19)14-18-7-9-22-10-8-18/h7-10,19H,1-6,11-17H2
• InChIKey: TZFYPDHRDZVNSL-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-(oxolan-2-ylmethyl)-N-(pyridin-4-ylmethyl)acetamide
• IUPAC传统名: 2-[5-(azepan-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]-N-(oxolan-2-ylmethyl)-N-(pyridin-4-ylmethyl)acetamide
• 别名: 2-[5-(1-azepanylmethyl)-1H-tetrazol-1-yl]-N-(4-pyridinylmethyl)-N-(tetrahydro-2-furanylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.6169639
• LogD (pH = 7.4): 0.62733406
• Log P: 0.7059923
• 摩尔折射率: 126.5579 cm^3
• 极化性: 43.701565 Å^3
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 1.66
• LOG S: -1.1
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 8