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

• ChemBase编号: 444973
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: n1c([nH]c2c1ccc(c2)C)COCC(=O)N(Cc1c(OC)cccc1)C1CC1
• Canonical SMILES: COc1ccccc1CN(C(=O)COCc1nc2c([nH]1)cc(cc2)C)C1CC1
• InChI: InChI=1S/C22H25N3O3/c1-15-7-10-18-19(11-15)24-21(23-18)13-28-14-22(26)25(17-8-9-17)12-16-5-3-4-6-20(16)27-2/h3-7,10-11,17H,8-9,12-14H2,1-2H3,(H,23,24)
• InChIKey: GCRKEQREGSWJDR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.399739
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7617714
• LogD (pH = 7.4): 2.870985
• Log P: 2.8726277
• 摩尔折射率: 106.891 cm^3
• 极化性: 42.57747 Å^3
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.22
• LOG S: -4.72
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 8