2-[5-(azepan-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]acetamide

• ChemBase编号: 510608
• 分子式: C21H32N8O
• 平均质量: 412.53178
• 单一同位素质量: 412.26990768
• SMILES: n1(c(nnn1)CN1CCCCCC1)CC(=O)NCCc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: O=C(Cn1nnnc1CN1CCCCCC1)NCCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C21H32N8O/c1-16-17-8-4-5-9-18(17)24-19(23-16)10-11-22-21(30)15-29-20(25-26-27-29)14-28-12-6-2-3-7-13-28/h2-15H2,1H3,(H,22,30)
• InChIKey: PSJYJJWEAFGYKR-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-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]acetamide
• IUPAC传统名: 2-[5-(azepan-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]acetamide
• 别名: 2-[5-(1-azepanylmethyl)-1H-tetrazol-1-yl]-N-[2-(4-methyl-5,6,7,8-tetrahydro-2-quinazolinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.022404
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.34080878
• LogD (pH = 7.4): 1.4780393
• Log P: 1.5550905
• 摩尔折射率: 128.0877 cm^3
• 极化性: 43.728703 Å^3
• 极化表面积: 101.72 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: 8
• 质子供体: 1
• Log P: 1.82
• LOG S: -3.68
• 极化表面积: 101.72 Å^2
• 可自由旋转的化学键: 7