N-[(3-chlorophenyl)methyl]-N-cyclopropyl-5-methyl-1,3-oxazole-4-carboxamide

• ChemBase编号: 827187
• 分子式: C15H15ClN2O2
• 平均质量: 290.7448
• 单一同位素质量: 290.08220541
• SMILES: c1(C(=O)N(C2CC2)Cc2cc(Cl)ccc2)ncoc1C
• Canonical SMILES: Clc1cccc(c1)CN(C(=O)c1ncoc1C)C1CC1
• InChI: InChI=1S/C15H15ClN2O2/c1-10-14(17-9-20-10)15(19)18(13-5-6-13)8-11-3-2-4-12(16)7-11/h2-4,7,9,13H,5-6,8H2,1H3
• InChIKey: SXQAZQCSXXDRTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-chlorophenyl)methyl]-N-cyclopropyl-5-methyl-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-[(3-chlorophenyl)methyl]-N-cyclopropyl-5-methyl-1,3-oxazole-4-carboxamide
• 别名: N-(3-chlorobenzyl)-N-cyclopropyl-5-methyl-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.5926235
• LogD (pH = 7.4): 2.5926237
• Log P: 2.5926237
• 摩尔折射率: 77.0455 cm^3
• 极化性: 29.048079 Å^3
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.53
• LOG S: -2.63
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 4