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

• ChemBase编号: 705820
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: c1(=O)n(c2c(o1)ccc(c2)NC(=O)NCCc1nc2c(c(n1)C)CCCC2)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)n(C)c(=O)o2)NCCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C20H23N5O3/c1-12-14-5-3-4-6-15(14)24-18(22-12)9-10-21-19(26)23-13-7-8-17-16(11-13)25(2)20(27)28-17/h7-8,11H,3-6,9-10H2,1-2H3,(H2,21,23,26)
• InChIKey: RGSCIERFYLBWIA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.57247
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3193827
• LogD (pH = 7.4): 2.3197207
• Log P: 2.3197253
• 摩尔折射率: 104.9534 cm^3
• 极化性: 39.094063 Å^3
• 极化表面积: 96.45 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: 5
• 质子供体: 2
• Log P: 2.61
• LOG S: -4.21
• 极化表面积: 102.05 Å^2
• 可自由旋转的化学键: 4