N-({5-methyl-2-[4-(2-phenylacetamido)phenyl]-1,3-oxazol-4-yl}methyl)quinoline-2-carboxamide

• ChemBase编号: 326586
• 分子式: C29H24N4O3
• 平均质量: 476.52586
• 单一同位素质量: 476.18484065
• SMILES: n1c(oc(c1CNC(=O)c1nc2c(cc1)cccc2)C)c1ccc(NC(=O)Cc2ccccc2)cc1
• Canonical SMILES: O=C(Cc1ccccc1)Nc1ccc(cc1)c1oc(c(n1)CNC(=O)c1ccc2c(n1)cccc2)C
• InChI: InChI=1S/C29H24N4O3/c1-19-26(18-30-28(35)25-16-13-21-9-5-6-10-24(21)32-25)33-29(36-19)22-11-14-23(15-12-22)31-27(34)17-20-7-3-2-4-8-20/h2-16H,17-18H2,1H3,(H,30,35)(H,31,34)
• InChIKey: WOPXRPHPEXCGRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-methyl-2-[4-(2-phenylacetamido)phenyl]-1,3-oxazol-4-yl}methyl)quinoline-2-carboxamide
• IUPAC传统名: N-({5-methyl-2-[4-(2-phenylacetamido)phenyl]-1,3-oxazol-4-yl}methyl)quinoline-2-carboxamide
• 别名: N-[(5-methyl-2-{4-[(phenylacetyl)amino]phenyl}-1,3-oxazol-4-yl)methyl]-2-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.396844
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.635276
• LogD (pH = 7.4): 4.635285
• Log P: 4.6352854
• 摩尔折射率: 148.2184 cm^3
• 极化性: 53.723785 Å^3
• 极化表面积: 97.12 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: 5
• 质子供体: 2
• Log P: 4.53
• LOG S: -8.13
• 极化表面积: 97.12 Å^2
• 可自由旋转的化学键: 7