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

• ChemBase编号: 616050
• 分子式: C19H30N4O
• 平均质量: 330.4677
• 单一同位素质量: 330.2419616
• SMILES: n1c(nc(c2c1CCCC2)C)CCNC(=O)C1N(C)CCCCC1
• Canonical SMILES: CN1CCCCCC1C(=O)NCCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C19H30N4O/c1-14-15-8-5-6-9-16(15)22-18(21-14)11-12-20-19(24)17-10-4-3-7-13-23(17)2/h17H,3-13H2,1-2H3,(H,20,24)
• InChIKey: NNKFGAKKSZSFRS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.4063635
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.17981681
• LogD (pH = 7.4): 1.6115956
• Log P: 2.4940212
• 摩尔折射率: 96.4168 cm^3
• 极化性: 37.204018 Å^3
• 极化表面积: 58.12 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: 4
• 质子供体: 1
• Log P: 2.38
• LOG S: -3.64
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4