1-(3,4-dihydro-2H-1-benzopyran-3-yl)-3-(6-methoxy-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)urea

• ChemBase编号: 652671
• 分子式: C20H22N4O4
• 平均质量: 382.41308
• 单一同位素质量: 382.1641052
• SMILES: c1(=O)n(c2c(n1C)cc(NC(=O)NC1Cc3c(OC1)cccc3)c(c2)OC)C
• Canonical SMILES: COc1cc2c(cc1NC(=O)NC1COc3c(C1)cccc3)n(c(=O)n2C)C
• InChI: InChI=1S/C20H22N4O4/c1-23-15-9-14(18(27-3)10-16(15)24(2)20(23)26)22-19(25)21-13-8-12-6-4-5-7-17(12)28-11-13/h4-7,9-10,13H,8,11H2,1-3H3,(H2,21,22,25)
• InChIKey: BVJLKXHANUDDRQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.854734
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9492828
• LogD (pH = 7.4): 1.9492685
• Log P: 1.949283
• 摩尔折射率: 104.6582 cm^3
• 极化性: 39.23479 Å^3
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.72
• LOG S: -4.31
• 极化表面积: 86.52 Å^2
• 可自由旋转的化学键: 3