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

• ChemBase编号: 488163
• 分子式: C20H32N4O
• 平均质量: 344.49428
• 单一同位素质量: 344.25761166
• SMILES: n1c2c(c(nc1CNC(=O)CCN1CCCCCCC1)C)CCCC2
• Canonical SMILES: O=C(NCc1nc(C)c2c(n1)CCCC2)CCN1CCCCCCC1
• InChI: InChI=1S/C20H32N4O/c1-16-17-9-5-6-10-18(17)23-19(22-16)15-21-20(25)11-14-24-12-7-3-2-4-8-13-24/h2-15H2,1H3,(H,21,25)
• InChIKey: ZTQVMIRXMYGCDO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.576999
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.84921485
• LogD (pH = 7.4): 0.1490582
• Log P: 2.7395487
• 摩尔折射率: 101.2725 cm^3
• 极化性: 39.044888 Å^3
• 极化表面积: 58.12 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: 4
• 质子供体: 1
• Log P: 3.4
• LOG S: -4.61
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5