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

• ChemBase编号: 830626
• 分子式: C30H38N2O5
• 平均质量: 506.63312
• 单一同位素质量: 506.27807233
• SMILES: n1c(c(CN(C(=O)C(CC)CC)CC2OCCC2)cc2c1cc(c(c2)OC)OC)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1nc2cc(OC)c(cc2cc1CN(C(=O)C(CC)CC)CC1CCCO1)OC
• InChI: InChI=1S/C30H38N2O5/c1-6-20(7-2)30(33)32(19-25-12-9-13-37-25)18-23-14-22-16-27(35-4)28(36-5)17-26(22)31-29(23)21-10-8-11-24(15-21)34-3/h8,10-11,14-17,20,25H,6-7,9,12-13,18-19H2,1-5H3
• InChIKey: MCURUXCXNMSJIY-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}-2-ethyl-N-(oxolan-2-ylmethyl)butanamide
• IUPAC传统名: N-{[6,7-dimethoxy-2-(3-methoxyphenyl)quinolin-3-yl]methyl}-2-ethyl-N-(oxolan-2-ylmethyl)butanamide
• 别名: N-{[6,7-dimethoxy-2-(3-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): 5.3964868
• LogD (pH = 7.4): 5.4103227
• Log P: 5.410502
• 摩尔折射率: 143.6051 cm^3
• 极化性: 58.731014 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: 5.69
• LOG S: -3.49
• 极化表面积: 70.12 Å^2
• 可自由旋转的化学键: 6