N-[(2,3-difluoro-4-methoxyphenyl)methyl]-2-[(6-methyl-1H-1,3-benzodiazol-2-yl)methoxy]acetamide

• ChemBase编号: 598473
• 分子式: C19H19F2N3O3
• 平均质量: 375.3692664
• 单一同位素质量: 375.13944792
• SMILES: n1c([nH]c2c1ccc(c2)C)COCC(=O)NCc1c(c(c(cc1)OC)F)F
• Canonical SMILES: COc1ccc(c(c1F)F)CNC(=O)COCc1nc2c([nH]1)cc(cc2)C
• InChI: InChI=1S/C19H19F2N3O3/c1-11-3-5-13-14(7-11)24-16(23-13)9-27-10-17(25)22-8-12-4-6-15(26-2)19(21)18(12)20/h3-7H,8-10H2,1-2H3,(H,22,25)(H,23,24)
• InChIKey: IPYWUPXJAOZXBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,3-difluoro-4-methoxyphenyl)methyl]-2-[(6-methyl-1H-1,3-benzodiazol-2-yl)methoxy]acetamide
• IUPAC传统名: N-[(2,3-difluoro-4-methoxyphenyl)methyl]-2-[(5-methyl-3H-1,3-benzodiazol-2-yl)methoxy]acetamide
• 别名: N-(2,3-difluoro-4-methoxybenzyl)-2-[(6-methyl-1H-benzimidazol-2-yl)methoxy]acetamide

理论计算性质

JChem

• Acid pKa: 11.372815
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3579347
• LogD (pH = 7.4): 2.4671457
• Log P: 2.468791
• 摩尔折射率: 95.2159 cm^3
• 极化性: 37.14557 Å^3
• 极化表面积: 76.24 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: 4
• 质子供体: 2
• Log P: 2.86
• LOG S: -4.38
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 7