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

• ChemBase编号: 853186
• 分子式: C30H38N2O5
• 平均质量: 506.63312
• 单一同位素质量: 506.27807233
• SMILES: n1c(c(cc2c1c(ccc2OC)OC)CN(C(=O)C(CC)CC)CC1OCCC1)c1c(OC)cccc1
• Canonical SMILES: CCC(C(=O)N(Cc1cc2c(OC)ccc(c2nc1c1ccccc1OC)OC)CC1CCCO1)CC
• InChI: InChI=1S/C30H38N2O5/c1-6-20(7-2)30(33)32(19-22-11-10-16-37-22)18-21-17-24-26(35-4)14-15-27(36-5)29(24)31-28(21)23-12-8-9-13-25(23)34-3/h8-9,12-15,17,20,22H,6-7,10-11,16,18-19H2,1-5H3
• InChIKey: SMQWLHIDYYUXTA-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}-2-ethyl-N-(oxolan-2-ylmethyl)butanamide
• IUPAC传统名: N-{[5,8-dimethoxy-2-(2-methoxyphenyl)quinolin-3-yl]methyl}-2-ethyl-N-(oxolan-2-ylmethyl)butanamide
• 别名: N-{[5,8-dimethoxy-2-(2-methoxyphenyl)-3-quinolinyl]methyl}-2-ethyl-N-(tetrahydro-2-furanylmethyl)butanamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 5.410441
• LogD (pH = 7.4): 5.410501
• Log P: 5.410502
• 摩尔折射率: 143.6051 cm^3
• 极化性: 58.74393 Å^3
• 极化表面积: 70.12 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 5.48
• LOG S: -4.5
• 极化表面积: 70.12 Å^2
• 可自由旋转的化学键: 6