6-methyl-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-4-oxo-4H-pyran-2-carboxamide

• ChemBase编号: 601402
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: c1(cc(=O)cc(o1)C)C(=O)NCCc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: Cc1cc(=O)cc(o1)C(=O)NCCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C18H21N3O3/c1-11-9-13(22)10-16(24-11)18(23)19-8-7-17-20-12(2)14-5-3-4-6-15(14)21-17/h9-10H,3-8H2,1-2H3,(H,19,23)
• InChIKey: KWEYGPKTAQFOPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-4-oxo-4H-pyran-2-carboxamide
• IUPAC传统名: 6-methyl-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-4-oxopyran-2-carboxamide
• 别名: 6-methyl-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-4-oxo-4H-pyran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.518144
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7578894
• LogD (pH = 7.4): 1.7582275
• Log P: 1.7582318
• 摩尔折射率: 92.9157 cm^3
• 极化性: 34.141575 Å^3
• 极化表面积: 81.18 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: 1
• Log P: 1.26
• LOG S: -2.66
• 极化表面积: 85.09 Å^2
• 可自由旋转的化学键: 4