2-[(3-chlorophenyl)methyl]-N-[2-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]-1,3-benzoxazole-6-carboxamide

• ChemBase编号: 655404
• 分子式: C20H18ClN5O2
• 平均质量: 395.84222
• 单一同位素质量: 395.11490252
• SMILES: n1c(oc2c1ccc(C(=O)NCCc1nnc([nH]1)C)c2)Cc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)Cc1nc2c(o1)cc(cc2)C(=O)NCCc1nnc([nH]1)C
• InChI: InChI=1S/C20H18ClN5O2/c1-12-23-18(26-25-12)7-8-22-20(27)14-5-6-16-17(11-14)28-19(24-16)10-13-3-2-4-15(21)9-13/h2-6,9,11H,7-8,10H2,1H3,(H,22,27)(H,23,25,26)
• InChIKey: YXYNTALHFVPNJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-chlorophenyl)methyl]-N-[2-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]-1,3-benzoxazole-6-carboxamide
• IUPAC传统名: 2-[(3-chlorophenyl)methyl]-N-[2-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]-1,3-benzoxazole-6-carboxamide
• 别名: 2-(3-chlorobenzyl)-N-[2-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]-1,3-benzoxazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 10.656126
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0334632
• LogD (pH = 7.4): 2.0342023
• Log P: 2.0344265
• 摩尔折射率: 106.9163 cm^3
• 极化性: 40.8662 Å^3
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.19
• LOG S: -6.35
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 6