N-cyclopropyl-5-(morpholin-4-ylmethyl)-N-(1,3-thiazol-2-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 678390
• 分子式: C16H20N4O3S
• 平均质量: 348.42
• 单一同位素质量: 348.12561152
• SMILES: c1(C(=O)N(C2CC2)Cc2nccs2)noc(c1)CN1CCOCC1
• Canonical SMILES: O=C(N(C1CC1)Cc1nccs1)c1noc(c1)CN1CCOCC1
• InChI: InChI=1S/C16H20N4O3S/c21-16(20(12-1-2-12)11-15-17-3-8-24-15)14-9-13(23-18-14)10-19-4-6-22-7-5-19/h3,8-9,12H,1-2,4-7,10-11H2
• InChIKey: YSGXTPCMWVWUQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-5-(morpholin-4-ylmethyl)-N-(1,3-thiazol-2-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-cyclopropyl-5-(morpholin-4-ylmethyl)-N-(1,3-thiazol-2-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: N-cyclopropyl-5-(morpholin-4-ylmethyl)-N-(1,3-thiazol-2-ylmethyl)isoxazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.41579542
• LogD (pH = 7.4): 0.58390385
• Log P: 0.5865283
• 摩尔折射率: 89.8537 cm^3
• 极化性: 33.966278 Å^3
• 极化表面积: 71.7 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: 6
• 质子供体: 0
• Log P: -1.35
• LOG S: -1.9
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 6