4-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]butanamide

• ChemBase编号: 824526
• 分子式: C21H31N7O2
• 平均质量: 413.51654
• 单一同位素质量: 413.25392327
• SMILES: c1(n(nnn1)CCCC(=O)NCCN1c2c(CCC1)cccc2)CN1CCOCC1
• Canonical SMILES: O=C(NCCN1CCCc2c1cccc2)CCCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C21H31N7O2/c29-21(22-9-12-27-10-3-6-18-5-1-2-7-19(18)27)8-4-11-28-20(23-24-25-28)17-26-13-15-30-16-14-26/h1-2,5,7H,3-4,6,8-17H2,(H,22,29)
• InChIKey: RDXSYRIVCZNNIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]butanamide
• IUPAC传统名: N-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-4-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]butanamide
• 别名: N-[2-(3,4-dihydro-1(2H)-quinolinyl)ethyl]-4-[5-(4-morpholinylmethyl)-1H-tetrazol-1-yl]butanamide

理论计算性质

JChem

• Acid pKa: 15.565803
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.8682427
• LogD (pH = 7.4): 0.962122
• Log P: 0.9633871
• 摩尔折射率: 129.1649 cm^3
• 极化性: 43.822388 Å^3
• 极化表面积: 88.41 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.78
• LOG S: -2.77
• 极化表面积: 88.41 Å^2
• 可自由旋转的化学键: 9