3-(6-methoxy-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)-1-[(1-methyl-1H-imidazol-2-yl)methyl]-1-propylurea

• ChemBase编号: 679783
• 分子式: C19H26N6O3
• 平均质量: 386.44814
• 单一同位素质量: 386.20663872
• SMILES: c1(=O)n(c2c(n1C)cc(NC(=O)N(Cc1n(ccn1)C)CCC)c(c2)OC)C
• Canonical SMILES: CCCN(C(=O)Nc1cc2n(C)c(=O)n(c2cc1OC)C)Cc1nccn1C
• InChI: InChI=1S/C19H26N6O3/c1-6-8-25(12-17-20-7-9-22(17)2)18(26)21-13-10-14-15(11-16(13)28-5)24(4)19(27)23(14)3/h7,9-11H,6,8,12H2,1-5H3,(H,21,26)
• InChIKey: YWGICSYURPPNJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(6-methoxy-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)-1-[(1-methyl-1H-imidazol-2-yl)methyl]-1-propylurea
• IUPAC传统名: 3-(6-methoxy-1,3-dimethyl-2-oxo-1,3-benzodiazol-5-yl)-1-[(1-methylimidazol-2-yl)methyl]-1-propylurea
• 别名: N'-(6-methoxy-1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-propylurea

理论计算性质

JChem

• Acid pKa: 11.733562
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6632951
• LogD (pH = 7.4): 1.1937822
• Log P: 1.2114298
• 摩尔折射率: 107.0866 cm^3
• 极化性: 39.714394 Å^3
• 极化表面积: 82.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.47
• LOG S: -3.27
• 极化表面积: 86.32 Å^2
• 可自由旋转的化学键: 6