N-[3-(cyclohexyloxy)propyl]-5,6,7,8-tetrahydroquinoline-3-carboxamide

• ChemBase编号: 448975
• 分子式: C19H28N2O2
• 平均质量: 316.43782
• 单一同位素质量: 316.21507815
• SMILES: c1(C(=O)NCCCOC2CCCCC2)cc2c(nc1)CCCC2
• Canonical SMILES: O=C(c1cnc2c(c1)CCCC2)NCCCOC1CCCCC1
• InChI: InChI=1S/C19H28N2O2/c22-19(16-13-15-7-4-5-10-18(15)21-14-16)20-11-6-12-23-17-8-2-1-3-9-17/h13-14,17H,1-12H2,(H,20,22)
• InChIKey: IFMMLNNEFOYIIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(cyclohexyloxy)propyl]-5,6,7,8-tetrahydroquinoline-3-carboxamide
• IUPAC传统名: N-[3-(cyclohexyloxy)propyl]-5,6,7,8-tetrahydroquinoline-3-carboxamide
• 别名: N-[3-(cyclohexyloxy)propyl]-5,6,7,8-tetrahydroquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.184775
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9243805
• LogD (pH = 7.4): 2.9677308
• Log P: 2.9683146
• 摩尔折射率: 91.8577 cm^3
• 极化性: 35.28215 Å^3
• 极化表面积: 51.22 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: 3
• 质子供体: 1
• Log P: 3.97
• LOG S: -4.9
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 6