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

• ChemBase编号: 672134
• 分子式: C29H30N2O6
• 平均质量: 502.5583
• 单一同位素质量: 502.21038669
• SMILES: n1c(c(CN(C(=O)c2cocc2)CC2OCCC2)cc2c1cc(c(c2)OC)OC)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1nc2cc(OC)c(cc2cc1CN(C(=O)c1cocc1)CC1CCCO1)OC
• InChI: InChI=1S/C29H30N2O6/c1-33-23-7-4-6-19(13-23)28-22(12-21-14-26(34-2)27(35-3)15-25(21)30-28)16-31(17-24-8-5-10-37-24)29(32)20-9-11-36-18-20/h4,6-7,9,11-15,18,24H,5,8,10,16-17H2,1-3H3
• InChIKey: KPXBHMSCNFLDDW-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)furan-3-carboxamide
• IUPAC传统名: N-{[6,7-dimethoxy-2-(3-methoxyphenyl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)furan-3-carboxamide
• 别名: N-{[6,7-dimethoxy-2-(3-methoxyphenyl)-3-quinolinyl]methyl}-N-(tetrahydro-2-furanylmethyl)-3-furamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.2582493
• LogD (pH = 7.4): 4.2720833
• Log P: 4.2722626
• 摩尔折射率: 138.3856 cm^3
• 极化性: 55.742683 Å^3
• 极化表面积: 83.26 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: 7
• 质子供体: 0
• Log P: 4.62
• LOG S: -3.81
• 极化表面积: 83.26 Å^2
• 可自由旋转的化学键: 6