3-(6-methoxy-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)-1-methyl-1-[(2-methyl-2,3-dihydro-1H-isoindol-5-yl)methyl]urea

• ChemBase编号: 441727
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: c1(=O)[nH]c2c([nH]1)cc(NC(=O)N(Cc1cc3c(CN(C3)C)cc1)C)c(c2)OC
• Canonical SMILES: COc1cc2[nH]c(=O)[nH]c2cc1NC(=O)N(Cc1ccc2c(c1)CN(C2)C)C
• InChI: InChI=1S/C20H23N5O3/c1-24-10-13-5-4-12(6-14(13)11-24)9-25(2)20(27)23-17-7-15-16(8-18(17)28-3)22-19(26)21-15/h4-8H,9-11H2,1-3H3,(H,23,27)(H2,21,22,26)
• InChIKey: UTEWUWVPYUJRKC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.727285
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.4357019
• LogD (pH = 7.4): 1.2727544
• Log P: 1.7563522
• 摩尔折射率: 111.501 cm^3
• 极化性: 40.05475 Å^3
• 极化表面积: 85.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.53
• LOG S: -3.29
• 极化表面积: 93.46 Å^2
• 可自由旋转的化学键: 4