1-butyl-3-(6-methoxy-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)-1-(pyridin-4-ylmethyl)urea

• ChemBase编号: 545368
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: c1(=O)[nH]c2c([nH]1)cc(NC(=O)N(Cc1ccncc1)CCCC)c(c2)OC
• Canonical SMILES: CCCCN(C(=O)Nc1cc2[nH]c(=O)[nH]c2cc1OC)Cc1ccncc1
• InChI: InChI=1S/C19H23N5O3/c1-3-4-9-24(12-13-5-7-20-8-6-13)19(26)23-16-10-14-15(11-17(16)27-2)22-18(25)21-14/h5-8,10-11H,3-4,9,12H2,1-2H3,(H,23,26)(H2,21,22,25)
• InChIKey: PEHJUNRUVAHOMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-butyl-3-(6-methoxy-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)-1-(pyridin-4-ylmethyl)urea
• IUPAC传统名: 1-butyl-3-(6-methoxy-2-oxo-1,3-dihydro-1,3-benzodiazol-5-yl)-1-(pyridin-4-ylmethyl)urea
• 别名: N-butyl-N'-(6-methoxy-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)-N-(pyridin-4-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 11.712888
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.0603635
• LogD (pH = 7.4): 2.1683152
• Log P: 2.1699548
• 摩尔折射率: 106.1204 cm^3
• 极化性: 38.377663 Å^3
• 极化表面积: 95.59 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: 3
• Log P: 2.37
• LOG S: -2.62
• 极化表面积: 103.11 Å^2
• 可自由旋转的化学键: 7