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

• ChemBase编号: 694816
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: n1c(nc(c2c1CCCC2)C)CCNC(=O)CCN1OCCCC1
• Canonical SMILES: O=C(CCN1CCCCO1)NCCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C18H28N4O2/c1-14-15-6-2-3-7-16(15)21-17(20-14)8-10-19-18(23)9-12-22-11-4-5-13-24-22/h2-13H2,1H3,(H,19,23)
• InChIKey: DMDVHADXZYKWIW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.545891
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3941143
• LogD (pH = 7.4): 1.3952246
• Log P: 1.3952388
• 摩尔折射率: 93.1211 cm^3
• 极化性: 36.063587 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.23
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6