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

• ChemBase编号: 659628
• 分子式: C17H23ClN6O2
• 平均质量: 378.85652
• 单一同位素质量: 378.15710169
• SMILES: c1(n(nnn1)CCC(=O)NC(c1c(Cl)cccc1)C)CN1CCOCC1
• Canonical SMILES: O=C(NC(c1ccccc1Cl)C)CCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C17H23ClN6O2/c1-13(14-4-2-3-5-15(14)18)19-17(25)6-7-24-16(20-21-22-24)12-23-8-10-26-11-9-23/h2-5,13H,6-12H2,1H3,(H,19,25)
• InChIKey: JYPYLXPNFBSPRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2-chlorophenyl)ethyl]-3-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]propanamide
• IUPAC传统名: N-[1-(2-chlorophenyl)ethyl]-3-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]propanamide
• 别名: N-[1-(2-chlorophenyl)ethyl]-3-[5-(4-morpholinylmethyl)-1H-tetrazol-1-yl]propanamide

理论计算性质

JChem

• Acid pKa: 14.508468
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.973954
• LogD (pH = 7.4): 1.0249069
• Log P: 1.0255967
• 摩尔折射率: 111.8179 cm^3
• 极化性: 38.029224 Å^3
• 极化表面积: 85.17 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: 7
• 质子供体: 1
• Log P: 1.37
• LOG S: -2.35
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 7