2-[(3-chlorophenyl)methyl]-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-1,3-benzoxazole-6-carboxamide

• ChemBase编号: 353002
• 分子式: C21H18ClN3O3
• 平均质量: 395.83892
• 单一同位素质量: 395.10366913
• SMILES: n1c(oc2c1ccc(C(=O)N(C(c1nocc1)C)C)c2)Cc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)Cc1nc2c(o1)cc(cc2)C(=O)N(C(c1nocc1)C)C
• InChI: InChI=1S/C21H18ClN3O3/c1-13(17-8-9-27-24-17)25(2)21(26)15-6-7-18-19(12-15)28-20(23-18)11-14-4-3-5-16(22)10-14/h3-10,12-13H,11H2,1-2H3
• InChIKey: ZVLIPCZVIOHLSQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.918559
• LogD (pH = 7.4): 3.9185617
• Log P: 3.9185617
• 摩尔折射率: 105.5886 cm^3
• 极化性: 40.98568 Å^3
• 极化表面积: 72.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.2
• LOG S: -4.86
• 极化表面积: 72.37 Å^2
• 可自由旋转的化学键: 5