N-[(3-methoxyphenyl)methyl]-N-(3-methoxypropyl)-2-methyl-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 638884
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: n1c([nH]c2c1cc(C(=O)N(Cc1cc(OC)ccc1)CCCOC)cc2)C
• Canonical SMILES: COCCCN(C(=O)c1ccc2c(c1)nc([nH]2)C)Cc1cccc(c1)OC
• InChI: InChI=1S/C21H25N3O3/c1-15-22-19-9-8-17(13-20(19)23-15)21(25)24(10-5-11-26-2)14-16-6-4-7-18(12-16)27-3/h4,6-9,12-13H,5,10-11,14H2,1-3H3,(H,22,23)
• InChIKey: AEPVVECFCUJIIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methoxyphenyl)methyl]-N-(3-methoxypropyl)-2-methyl-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-[(3-methoxyphenyl)methyl]-N-(3-methoxypropyl)-2-methyl-1H-1,3-benzodiazole-5-carboxamide
• 别名: N-(3-methoxybenzyl)-N-(3-methoxypropyl)-2-methyl-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.201636
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9797248
• LogD (pH = 7.4): 2.2552283
• Log P: 2.2603471
• 摩尔折射率: 105.2657 cm^3
• 极化性: 41.250317 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: 1.71
• LOG S: -3.34
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 8