5-cyclopropyl-N-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-2-ylmethyl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 664207
• 分子式: C19H19N3O2S
• 平均质量: 353.43806
• 单一同位素质量: 353.11979786
• SMILES: c1(C(=O)N(Cc2sc(cc2)C)Cc2ncccc2)c(C2CC2)ocn1
• Canonical SMILES: Cc1ccc(s1)CN(C(=O)c1ncoc1C1CC1)Cc1ccccn1
• InChI: InChI=1S/C19H19N3O2S/c1-13-5-8-16(25-13)11-22(10-15-4-2-3-9-20-15)19(23)17-18(14-6-7-14)24-12-21-17/h2-5,8-9,12,14H,6-7,10-11H2,1H3
• InChIKey: AHGVLMCOMZRTOR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0761404
• LogD (pH = 7.4): 3.0935714
• Log P: 3.0937984
• 摩尔折射率: 96.1026 cm^3
• 极化性: 36.277023 Å^3
• 极化表面积: 59.23 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0
• Log P: 1.54
• LOG S: -1.79
• 极化表面积: 59.23 Å^2