N-{[6,7-dimethoxy-2-(3-methoxyphenyl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)cyclohexanecarboxamide

• ChemBase编号: 677101
• 分子式: C31H38N2O5
• 平均质量: 518.64382
• 单一同位素质量: 518.27807233
• SMILES: n1c(c(CN(C(=O)C2CCCCC2)CC2OCCC2)cc2c1cc(c(c2)OC)OC)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1nc2cc(OC)c(cc2cc1CN(C(=O)C1CCCCC1)CC1CCCO1)OC
• InChI: InChI=1S/C31H38N2O5/c1-35-25-12-7-11-22(16-25)30-24(15-23-17-28(36-2)29(37-3)18-27(23)32-30)19-33(20-26-13-8-14-38-26)31(34)21-9-5-4-6-10-21/h7,11-12,15-18,21,26H,4-6,8-10,13-14,19-20H2,1-3H3
• InChIKey: DHSBICORGLCNMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[6,7-dimethoxy-2-(3-methoxyphenyl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)cyclohexanecarboxamide
• IUPAC传统名: N-{[6,7-dimethoxy-2-(3-methoxyphenyl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)cyclohexanecarboxamide
• 别名: N-{[6,7-dimethoxy-2-(3-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): 5.377329
• LogD (pH = 7.4): 5.3911653
• Log P: 5.3913445
• 摩尔折射率: 146.4039 cm^3
• 极化性: 59.84078 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: 5.83
• LOG S: -5.08
• 极化表面积: 70.12 Å^2
• 可自由旋转的化学键: 6