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

• ChemBase编号: 665731
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: c1(=O)n(c2c(n1C)cc(NC(=O)N(C(c1cnccc1)C)C)c(c2)OC)C
• Canonical SMILES: COc1cc2c(cc1NC(=O)N(C(c1cccnc1)C)C)n(c(=O)n2C)C
• InChI: InChI=1S/C19H23N5O3/c1-12(13-7-6-8-20-11-13)22(2)18(25)21-14-9-15-16(10-17(14)27-5)24(4)19(26)23(15)3/h6-12H,1-5H3,(H,21,25)
• InChIKey: GALPTJOIBCHGAC-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-methyl-1-[1-(pyridin-3-yl)ethyl]urea
• IUPAC传统名: 3-(6-methoxy-1,3-dimethyl-2-oxo-1,3-benzodiazol-5-yl)-1-methyl-1-[1-(pyridin-3-yl)ethyl]urea
• 别名: N'-(6-methoxy-1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)-N-methyl-N-(1-pyridin-3-ylethyl)urea

理论计算性质

JChem

• Acid pKa: 11.746337
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2838013
• LogD (pH = 7.4): 1.3516544
• Log P: 1.3526295
• 摩尔折射率: 102.8974 cm^3
• 极化性: 38.376015 Å^3
• 极化表面积: 78.01 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: 1
• Log P: 1.22
• LOG S: -1.64
• 极化表面积: 81.39 Å^2
• 可自由旋转的化学键: 4