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

• ChemBase编号: 337606
• 分子式: C16H21N5O3
• 平均质量: 331.36964
• 单一同位素质量: 331.16443956
• SMILES: N1(C(=O)NCC1=O)CC(=O)NCCc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: O=C(CN1C(=O)CNC1=O)NCCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C16H21N5O3/c1-10-11-4-2-3-5-12(11)20-13(19-10)6-7-17-14(22)9-21-15(23)8-18-16(21)24/h2-9H2,1H3,(H,17,22)(H,18,24)
• InChIKey: UTXUTACZOQNYNU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.489827
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.12894385
• LogD (pH = 7.4): -0.1286396
• Log P: -0.12860025
• 摩尔折射率: 85.8832 cm^3
• 极化性: 32.66938 Å^3
• 极化表面积: 104.29 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: 2
• Log P: -0.23
• LOG S: -2.73
• 极化表面积: 104.29 Å^2
• 可自由旋转的化学键: 5