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

• ChemBase编号: 631170
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: n1c2c(c(nc1CNC(=O)Nc1cc3c(OC(C3)C)cc1)C)CCCC2
• Canonical SMILES: O=C(Nc1ccc2c(c1)CC(O2)C)NCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C20H24N4O2/c1-12-9-14-10-15(7-8-18(14)26-12)23-20(25)21-11-19-22-13(2)16-5-3-4-6-17(16)24-19/h7-8,10,12H,3-6,9,11H2,1-2H3,(H2,21,23,25)
• InChIKey: JVMPRZMUXPYSPV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.119893
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.2803526
• LogD (pH = 7.4): 3.280487
• Log P: 3.280489
• 摩尔折射率: 101.1235 cm^3
• 极化性: 37.789696 Å^3
• 极化表面积: 76.14 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: 3.27
• LOG S: -4.56
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 3