2-[(3-chlorophenyl)methyl]-N-(2-methoxyethyl)-N-methyl-1,3-benzoxazole-6-carboxamide

• ChemBase编号: 427086
• 分子式: C19H19ClN2O3
• 平均质量: 358.81876
• 单一同位素质量: 358.10842016
• SMILES: n1c(oc2c1ccc(C(=O)N(CCOC)C)c2)Cc1cc(Cl)ccc1
• Canonical SMILES: COCCN(C(=O)c1ccc2c(c1)oc(n2)Cc1cccc(c1)Cl)C
• InChI: InChI=1S/C19H19ClN2O3/c1-22(8-9-24-2)19(23)14-6-7-16-17(12-14)25-18(21-16)11-13-4-3-5-15(20)10-13/h3-7,10,12H,8-9,11H2,1-2H3
• InChIKey: YTGICYMTGNHLFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-chlorophenyl)methyl]-N-(2-methoxyethyl)-N-methyl-1,3-benzoxazole-6-carboxamide
• IUPAC传统名: 2-[(3-chlorophenyl)methyl]-N-(2-methoxyethyl)-N-methyl-1,3-benzoxazole-6-carboxamide
• 别名: 2-(3-chlorobenzyl)-N-(2-methoxyethyl)-N-methyl-1,3-benzoxazole-6-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.132329
• LogD (pH = 7.4): 3.1323316
• Log P: 3.1323316
• 摩尔折射率: 96.6058 cm^3
• 极化性: 37.93621 Å^3
• 极化表面积: 55.57 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: 4
• 质子供体: 0
• Log P: 3.05
• LOG S: -4.37
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5