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

• ChemBase编号: 847908
• 分子式: C16H24N4O2
• 平均质量: 304.38736
• 单一同位素质量: 304.18992603
• SMILES: n1c(nc(c2c1CCCC2)C)CCNC(=O)C1OCCNC1
• Canonical SMILES: O=C(C1OCCNC1)NCCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C16H24N4O2/c1-11-12-4-2-3-5-13(12)20-15(19-11)6-7-18-16(21)14-10-17-8-9-22-14/h14,17H,2-10H2,1H3,(H,18,21)
• InChIKey: JYAFPZDVRFWCLL-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]morpholine-2-carboxamide
• IUPAC传统名: N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]morpholine-2-carboxamide
• 别名: N-[2-(4-methyl-5,6,7,8-tetrahydro-2-quinazolinyl)ethyl]-2-morpholinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.913643
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6259991
• LogD (pH = 7.4): 0.080590434
• Log P: 0.57792205
• 摩尔折射率: 83.4536 cm^3
• 极化性: 32.3885 Å^3
• 极化表面积: 76.14 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: 2
• Log P: 0.05
• LOG S: -2.77
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 4