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

• ChemBase编号: 649540
• 分子式: C19H22ClN3O3
• 平均质量: 375.84928
• 单一同位素质量: 375.13496926
• SMILES: c1(C(=O)N(Cc2c(Cl)cccc2)C2CC2)noc(c1)CN1CCOCC1
• Canonical SMILES: O=C(N(C1CC1)Cc1ccccc1Cl)c1noc(c1)CN1CCOCC1
• InChI: InChI=1S/C19H22ClN3O3/c20-17-4-2-1-3-14(17)12-23(15-5-6-15)19(24)18-11-16(26-21-18)13-22-7-9-25-10-8-22/h1-4,11,15H,5-10,12-13H2
• InChIKey: PKPJUPMDGPTWOJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2880616
• LogD (pH = 7.4): 2.4559915
• Log P: 2.4586136
• 摩尔折射率: 100.1231 cm^3
• 极化性: 37.99503 Å^3
• 极化表面积: 58.81 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: 5
• 质子供体: 0
• Log P: -0.01
• LOG S: -3.24
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 6