N-[2-(4-chlorophenyl)ethyl]-5-methyl-N-(pyridin-4-ylmethyl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 760055
• 分子式: C19H18ClN3O2
• 平均质量: 355.81812
• 单一同位素质量: 355.10875451
• SMILES: c1(C(=O)N(Cc2ccncc2)CCc2ccc(Cl)cc2)ncoc1C
• Canonical SMILES: Clc1ccc(cc1)CCN(C(=O)c1ncoc1C)Cc1ccncc1
• InChI: InChI=1S/C19H18ClN3O2/c1-14-18(22-13-25-14)19(24)23(12-16-6-9-21-10-7-16)11-8-15-2-4-17(20)5-3-15/h2-7,9-10,13H,8,11-12H2,1H3
• InChIKey: CMKUMRRFABAYCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-chlorophenyl)ethyl]-5-methyl-N-(pyridin-4-ylmethyl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-[2-(4-chlorophenyl)ethyl]-5-methyl-N-(pyridin-4-ylmethyl)-1,3-oxazole-4-carboxamide
• 别名: N-[2-(4-chlorophenyl)ethyl]-5-methyl-N-(pyridin-4-ylmethyl)-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8129206
• LogD (pH = 7.4): 2.9209013
• Log P: 2.9225209
• 摩尔折射率: 97.045 cm^3
• 极化性: 36.60542 Å^3
• 极化表面积: 59.23 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: 0
• Log P: 1.9
• LOG S: -2.12
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 6