N-{[2-(4-acetylpiperazin-1-yl)-6-methylquinolin-3-yl]methyl}-N-[2-(cyclohex-1-en-1-yl)ethyl]oxolane-2-carboxamide

• ChemBase编号: 655223
• 分子式: C30H40N4O3
• 平均质量: 504.6636
• 单一同位素质量: 504.31004116
• SMILES: c1(c(CN(C(=O)C2OCCC2)CCC2=CCCCC2)cc2c(n1)ccc(c2)C)N1CCN(C(=O)C)CC1
• Canonical SMILES: Cc1ccc2c(c1)cc(c(n2)N1CCN(CC1)C(=O)C)CN(C(=O)C1CCCO1)CCC1=CCCCC1
• InChI: InChI=1S/C30H40N4O3/c1-22-10-11-27-25(19-22)20-26(29(31-27)33-16-14-32(15-17-33)23(2)35)21-34(30(36)28-9-6-18-37-28)13-12-24-7-4-3-5-8-24/h7,10-11,19-20,28H,3-6,8-9,12-18,21H2,1-2H3
• InChIKey: IHOOOPOLWAZTSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(4-acetylpiperazin-1-yl)-6-methylquinolin-3-yl]methyl}-N-[2-(cyclohex-1-en-1-yl)ethyl]oxolane-2-carboxamide
• IUPAC传统名: N-{[2-(4-acetylpiperazin-1-yl)-6-methylquinolin-3-yl]methyl}-N-[2-(cyclohex-1-en-1-yl)ethyl]oxolane-2-carboxamide
• 别名: N-{[2-(4-acetyl-1-piperazinyl)-6-methyl-3-quinolinyl]methyl}-N-[2-(1-cyclohexen-1-yl)ethyl]tetrahydro-2-furancarboxamide

理论计算性质

JChem

• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false
• Acid pKa: 19.905104
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.7536175
• LogD (pH = 7.4): 4.10111
• Log P: 4.1080794
• 摩尔折射率: 147.9105 cm^3
• 极化性: 57.35207 Å^3

Provided by Chembridge

• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 0
• Log P: 3.7
• LOG S: -4.6