2-[(4-chlorophenyl)methyl]-N-(2-hydroxy-2-phenylethyl)-N-methyl-1,3-benzoxazole-5-carboxamide

• ChemBase编号: 858449
• 分子式: C24H21ClN2O3
• 平均质量: 420.88814
• 单一同位素质量: 420.12407022
• SMILES: n1c(oc2c1cc(C(=O)N(CC(c1ccccc1)O)C)cc2)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)Cc1oc2c(n1)cc(cc2)C(=O)N(CC(c1ccccc1)O)C
• InChI: InChI=1S/C24H21ClN2O3/c1-27(15-21(28)17-5-3-2-4-6-17)24(29)18-9-12-22-20(14-18)26-23(30-22)13-16-7-10-19(25)11-8-16/h2-12,14,21,28H,13,15H2,1H3
• InChIKey: RPKUYRWMOWVMIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-chlorophenyl)methyl]-N-(2-hydroxy-2-phenylethyl)-N-methyl-1,3-benzoxazole-5-carboxamide
• IUPAC传统名: 2-[(4-chlorophenyl)methyl]-N-(2-hydroxy-2-phenylethyl)-N-methyl-1,3-benzoxazole-5-carboxamide
• 别名: 2-(4-chlorobenzyl)-N-(2-hydroxy-2-phenylethyl)-N-methyl-1,3-benzoxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.09256
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.273444
• LogD (pH = 7.4): 4.273445
• Log P: 4.273445
• 摩尔折射率: 116.1374 cm^3
• 极化性: 45.605988 Å^3
• 极化表面积: 66.57 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: 4
• 质子供体: 1
• Log P: 4.0
• LOG S: -6.13
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 6