1-(2-methoxyethyl)-1-[(3-methoxyphenyl)methyl]-3-(2-methyl-1H-1,3-benzodiazol-6-yl)urea

• ChemBase编号: 621605
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: n1c([nH]c2c1ccc(NC(=O)N(Cc1cc(OC)ccc1)CCOC)c2)C
• Canonical SMILES: COCCN(C(=O)Nc1ccc2c(c1)[nH]c(n2)C)Cc1cccc(c1)OC
• InChI: InChI=1S/C20H24N4O3/c1-14-21-18-8-7-16(12-19(18)22-14)23-20(25)24(9-10-26-2)13-15-5-4-6-17(11-15)27-3/h4-8,11-12H,9-10,13H2,1-3H3,(H,21,22)(H,23,25)
• InChIKey: CSQOJSFZAZLGIU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.33239
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4514124
• LogD (pH = 7.4): 2.2186837
• Log P: 2.253912
• 摩尔折射率: 104.8616 cm^3
• 极化性: 40.74381 Å^3
• 极化表面积: 79.48 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: 2.03
• LOG S: -3.62
• 极化表面积: 79.48 Å^2
• 可自由旋转的化学键: 7