N-[2-(cyclohex-1-en-1-yl)ethyl]-N-{[2-(4-hydroxypiperidin-1-yl)-7-(methylsulfanyl)quinolin-3-yl]methyl}oxolane-2-carboxamide

• ChemBase编号: 761180
• 分子式: C29H39N3O3S
• 平均质量: 509.70326
• 单一同位素质量: 509.27121312
• SMILES: c1(c(CN(C(=O)C2OCCC2)CCC2=CCCCC2)cc2c(n1)cc(SC)cc2)N1CCC(CC1)O
• Canonical SMILES: CSc1ccc2c(c1)nc(c(c2)CN(C(=O)C1CCCO1)CCC1=CCCCC1)N1CCC(CC1)O
• InChI: InChI=1S/C29H39N3O3S/c1-36-25-10-9-22-18-23(28(30-26(22)19-25)31-15-12-24(33)13-16-31)20-32(29(34)27-8-5-17-35-27)14-11-21-6-3-2-4-7-21/h6,9-10,18-19,24,27,33H,2-5,7-8,11-17,20H2,1H3
• InChIKey: QSQOBOLPLNNSQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(cyclohex-1-en-1-yl)ethyl]-N-{[2-(4-hydroxypiperidin-1-yl)-7-(methylsulfanyl)quinolin-3-yl]methyl}oxolane-2-carboxamide
• IUPAC传统名: N-[2-(cyclohex-1-en-1-yl)ethyl]-N-{[2-(4-hydroxypiperidin-1-yl)-7-(methylsulfanyl)quinolin-3-yl]methyl}oxolane-2-carboxamide
• 别名: N-[2-(1-cyclohexen-1-yl)ethyl]-N-{[2-(4-hydroxy-1-piperidinyl)-7-(methylthio)-3-quinolinyl]methyl}tetrahydro-2-furancarboxamide

理论计算性质

JChem

• Acid pKa: 15.177707
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.324955
• LogD (pH = 7.4): 4.4648004
• Log P: 4.466921
• 摩尔折射率: 149.0312 cm^3
• 极化性: 58.0458 Å^3
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.04
• LOG S: -6.73
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 7