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

• ChemBase编号: 385997
• 分子式: C17H20ClN3O3
• 平均质量: 349.812
• 单一同位素质量: 349.1193192
• SMILES: c1(noc(c1)CN1CCOCC1)C(=O)N(Cc1cc(Cl)ccc1)C
• Canonical SMILES: Clc1cccc(c1)CN(C(=O)c1noc(c1)CN1CCOCC1)C
• InChI: InChI=1S/C17H20ClN3O3/c1-20(11-13-3-2-4-14(18)9-13)17(22)16-10-15(24-19-16)12-21-5-7-23-8-6-21/h2-4,9-10H,5-8,11-12H2,1H3
• InChIKey: XUFSWXNQNYZUKA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 35.043 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8224403
• LogD (pH = 7.4): 1.990426
• Log P: 1.9930491
• 摩尔折射率: 92.9119 cm^3

Provided by Chembridge

• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0
• Log P: -0.37
• LOG S: -2.75