N-{[5,8-dimethoxy-2-(2-methoxyphenyl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)cyclohexanecarboxamide

• ChemBase编号: 631052
• 分子式: C31H38N2O5
• 平均质量: 518.64382
• 单一同位素质量: 518.27807233
• SMILES: n1c(c(cc2c1c(ccc2OC)OC)CN(C(=O)C1CCCCC1)CC1OCCC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1nc2c(OC)ccc(c2cc1CN(C(=O)C1CCCCC1)CC1CCCO1)OC
• InChI: InChI=1S/C31H38N2O5/c1-35-26-14-8-7-13-24(26)29-22(18-25-27(36-2)15-16-28(37-3)30(25)32-29)19-33(20-23-12-9-17-38-23)31(34)21-10-5-4-6-11-21/h7-8,13-16,18,21,23H,4-6,9-12,17,19-20H2,1-3H3
• InChIKey: NCHZJKBWEOCEDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5,8-dimethoxy-2-(2-methoxyphenyl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)cyclohexanecarboxamide
• IUPAC传统名: N-{[5,8-dimethoxy-2-(2-methoxyphenyl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)cyclohexanecarboxamide
• 别名: N-{[5,8-dimethoxy-2-(2-methoxyphenyl)-3-quinolinyl]methyl}-N-(tetrahydro-2-furanylmethyl)cyclohexanecarboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 5.3912835
• LogD (pH = 7.4): 5.391344
• Log P: 5.3913445
• 摩尔折射率: 146.4039 cm^3
• 极化性: 59.853676 Å^3
• 极化表面积: 70.12 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 5.62
• LOG S: -5.47
• 极化表面积: 70.12 Å^2
• 可自由旋转的化学键: 6