N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-3-(1,2-oxazinan-2-yl)propanamide

• ChemBase编号: 619870
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: n1c2c(c(nc1CNC(=O)CCN1OCCCC1)C)CCCC2
• Canonical SMILES: O=C(NCc1nc(C)c2c(n1)CCCC2)CCN1CCCCO1
• InChI: InChI=1S/C17H26N4O2/c1-13-14-6-2-3-7-15(14)20-16(19-13)12-18-17(22)8-10-21-9-4-5-11-23-21/h2-12H2,1H3,(H,18,22)
• InChIKey: UMBKKEVNCUNJMO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.326878
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2036852
• LogD (pH = 7.4): 1.2044482
• Log P: 1.2044584
• 摩尔折射率: 88.4217 cm^3
• 极化性: 34.22458 Å^3
• 极化表面积: 67.35 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: 1.71
• LOG S: -2.98
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5