N,2,2-trimethyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}-1-(thiophen-2-yl)cyclopropane-1-carboxamide

• ChemBase编号: 423932
• 分子式: C20H21N3O2S
• 平均质量: 367.46464
• 单一同位素质量: 367.13544793
• SMILES: C1(C(C1)(C)C)(C(=O)N(Cc1cc(no1)c1cnccc1)C)c1sccc1
• Canonical SMILES: CN(C(=O)C1(CC1(C)C)c1cccs1)Cc1onc(c1)c1cccnc1
• InChI: InChI=1S/C20H21N3O2S/c1-19(2)13-20(19,17-7-5-9-26-17)18(24)23(3)12-15-10-16(22-25-15)14-6-4-8-21-11-14/h4-11H,12-13H2,1-3H3
• InChIKey: HEWYXDWFHYKUQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2,2-trimethyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}-1-(thiophen-2-yl)cyclopropane-1-carboxamide
• IUPAC传统名: N,2,2-trimethyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}-1-(thiophen-2-yl)cyclopropane-1-carboxamide
• 别名: N,2,2-trimethyl-N-{[3-(3-pyridinyl)-5-isoxazolyl]methyl}-1-(2-thienyl)cyclopropanecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1950343
• LogD (pH = 7.4): 3.2108426
• Log P: 3.2110488
• 摩尔折射率: 100.7075 cm^3
• 极化性: 39.81981 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.91
• LOG S: -3.51
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5