1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]urea

• ChemBase编号: 480532
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: n1c2c(c(nc1CNC(=O)Nc1cc3c(OCCO3)cc1)C)CCCC2
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCCO2)NCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C19H22N4O3/c1-12-14-4-2-3-5-15(14)23-18(21-12)11-20-19(24)22-13-6-7-16-17(10-13)26-9-8-25-16/h6-7,10H,2-5,8-9,11H2,1H3,(H2,20,22,24)
• InChIKey: NRXXYMRVUPUGNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]urea
• IUPAC传统名: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]urea
• 别名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 13.6757965
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.468361
• LogD (pH = 7.4): 2.4684954
• Log P: 2.4684973
• 摩尔折射率: 97.8893 cm^3
• 极化性: 36.726955 Å^3
• 极化表面积: 85.37 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: 5
• 质子供体: 2
• Log P: 2.82
• LOG S: -4.19
• 极化表面积: 85.37 Å^2
• 可自由旋转的化学键: 3