2-[(3,4-dimethoxyphenyl)methyl]-N-methyl-N-[1-(pyridin-2-yl)ethyl]-1,3-benzoxazole-6-carboxamide

• ChemBase编号: 769302
• 分子式: C25H25N3O4
• 平均质量: 431.4837
• 单一同位素质量: 431.1845063
• SMILES: n1c(oc2c1ccc(C(=O)N(C(c1ncccc1)C)C)c2)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)Cc1nc2c(o1)cc(cc2)C(=O)N(C(c1ccccn1)C)C
• InChI: InChI=1S/C25H25N3O4/c1-16(19-7-5-6-12-26-19)28(2)25(29)18-9-10-20-22(15-18)32-24(27-20)14-17-8-11-21(30-3)23(13-17)31-4/h5-13,15-16H,14H2,1-4H3
• InChIKey: UUSYAMMHJZAUQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3,4-dimethoxyphenyl)methyl]-N-methyl-N-[1-(pyridin-2-yl)ethyl]-1,3-benzoxazole-6-carboxamide
• IUPAC传统名: 2-[(3,4-dimethoxyphenyl)methyl]-N-methyl-N-[1-(pyridin-2-yl)ethyl]-1,3-benzoxazole-6-carboxamide
• 别名: 2-(3,4-dimethoxybenzyl)-N-methyl-N-[1-(2-pyridinyl)ethyl]-1,3-benzoxazole-6-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.4024305
• LogD (pH = 7.4): 3.4167705
• Log P: 3.4169567
• 摩尔折射率: 120.1113 cm^3
• 极化性: 47.26519 Å^3
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.9
• LOG S: -4.58
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 5