N-[(4-chlorophenyl)(phenyl)methyl]-2-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide

• ChemBase编号: 479147
• 分子式: C21H23ClN6O2
• 平均质量: 426.89932
• 单一同位素质量: 426.15710169
• SMILES: n1(c(nnn1)CN1CCOCC1)CC(=O)NC(c1ccc(cc1)Cl)c1ccccc1
• Canonical SMILES: Clc1ccc(cc1)C(c1ccccc1)NC(=O)Cn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C21H23ClN6O2/c22-18-8-6-17(7-9-18)21(16-4-2-1-3-5-16)23-20(29)15-28-19(24-25-26-28)14-27-10-12-30-13-11-27/h1-9,21H,10-15H2,(H,23,29)
• InChIKey: PCCDRQOBKMXRFP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.040123
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.1413004
• LogD (pH = 7.4): 2.156049
• Log P: 2.1562493
• 摩尔折射率: 126.9825 cm^3
• 极化性: 43.894398 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: 2.21
• LOG S: -3.23
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 7