2-[(3-chlorophenyl)methyl]-N-methyl-N-[1-(pyridin-2-yl)ethyl]-1,3-benzoxazole-6-carboxamide

• ChemBase编号: 729656
• 分子式: C23H20ClN3O2
• 平均质量: 405.8768
• 单一同位素质量: 405.12440458
• SMILES: n1c(oc2c1ccc(C(=O)N(C(c1ncccc1)C)C)c2)Cc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)Cc1oc2c(n1)ccc(c2)C(=O)N(C(c1ccccn1)C)C
• InChI: InChI=1S/C23H20ClN3O2/c1-15(19-8-3-4-11-25-19)27(2)23(28)17-9-10-20-21(14-17)29-22(26-20)13-16-6-5-7-18(24)12-16/h3-12,14-15H,13H2,1-2H3
• InChIKey: VQYIFAYFAVRJPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-chlorophenyl)methyl]-N-methyl-N-[1-(pyridin-2-yl)ethyl]-1,3-benzoxazole-6-carboxamide
• IUPAC传统名: 2-[(3-chlorophenyl)methyl]-N-methyl-N-[1-(pyridin-2-yl)ethyl]-1,3-benzoxazole-6-carboxamide
• 别名: 2-(3-chlorobenzyl)-N-methyl-N-[1-(2-pyridinyl)ethyl]-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): 4.321818
• LogD (pH = 7.4): 4.336158
• Log P: 4.336344
• 摩尔折射率: 111.9897 cm^3
• 极化性: 44.09059 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: 3.73
• LOG S: -5.71
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5