2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]acetamide

• ChemBase编号: 387641
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)NCCc1nc2c(c(n1)C)CCCC2)C)C
• Canonical SMILES: O=C(CC1C(=O)N(C(=O)N1C)C)NCCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C18H25N5O3/c1-11-12-6-4-5-7-13(12)21-15(20-11)8-9-19-16(24)10-14-17(25)23(3)18(26)22(14)2/h14H,4-10H2,1-3H3,(H,19,24)
• InChIKey: VEBMYHYXTJHJFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]acetamide
• IUPAC传统名: 2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]acetamide
• 别名: 2-(1,3-dimethyl-2,5-dioxo-4-imidazolidinyl)-N-[2-(4-methyl-5,6,7,8-tetrahydro-2-quinazolinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.181978
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4721357
• LogD (pH = 7.4): 0.4724743
• Log P: 0.4724787
• 摩尔折射率: 95.2246 cm^3
• 极化性: 36.32729 Å^3
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.4
• LOG S: -2.79
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 5