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

• ChemBase编号: 465798
• 分子式: C20H16ClN3O3
• 平均质量: 381.81234
• 单一同位素质量: 381.08801907
• SMILES: n1c(oc2c1ccc(C(=O)N(Cc1nocc1)C)c2)Cc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)Cc1nc2c(o1)cc(cc2)C(=O)N(Cc1nocc1)C
• InChI: InChI=1S/C20H16ClN3O3/c1-24(12-16-7-8-26-23-16)20(25)14-5-6-17-18(11-14)27-19(22-17)10-13-3-2-4-15(21)9-13/h2-9,11H,10,12H2,1H3
• InChIKey: CRGJRFBPQXBYBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-chlorophenyl)methyl]-N-methyl-N-(1,2-oxazol-3-ylmethyl)-1,3-benzoxazole-6-carboxamide
• IUPAC传统名: 2-[(3-chlorophenyl)methyl]-N-methyl-N-(1,2-oxazol-3-ylmethyl)-1,3-benzoxazole-6-carboxamide
• 别名: 2-(3-chlorobenzyl)-N-(3-isoxazolylmethyl)-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): 3.3497949
• LogD (pH = 7.4): 3.3497975
• Log P: 3.3497975
• 摩尔折射率: 101.0947 cm^3
• 极化性: 39.148823 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: 2.89
• LOG S: -4.75
• 极化表面积: 72.37 Å^2
• 可自由旋转的化学键: 5