N-{[6,7-dimethoxy-2-(3-methoxyphenyl)quinolin-3-yl]methyl}-2-(3-methyl-1H-pyrazol-1-yl)-N-(oxolan-2-ylmethyl)acetamide

• ChemBase编号: 683497
• 分子式: C30H34N4O5
• 平均质量: 530.61476
• 单一同位素质量: 530.25292021
• SMILES: n1c(c(CN(C(=O)Cn2nc(cc2)C)CC2OCCC2)cc2c1cc(c(c2)OC)OC)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1nc2cc(OC)c(cc2cc1CN(C(=O)Cn1ccc(n1)C)CC1CCCO1)OC
• InChI: InChI=1S/C30H34N4O5/c1-20-10-11-34(32-20)19-29(35)33(18-25-9-6-12-39-25)17-23-13-22-15-27(37-3)28(38-4)16-26(22)31-30(23)21-7-5-8-24(14-21)36-2/h5,7-8,10-11,13-16,25H,6,9,12,17-19H2,1-4H3
• InChIKey: WNYCDFMBSYICQO-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-(3-methyl-1H-pyrazol-1-yl)-N-(oxolan-2-ylmethyl)acetamide
• IUPAC传统名: N-{[6,7-dimethoxy-2-(3-methoxyphenyl)quinolin-3-yl]methyl}-2-(3-methylpyrazol-1-yl)-N-(oxolan-2-ylmethyl)acetamide
• 别名: N-{[6,7-dimethoxy-2-(3-methoxyphenyl)-3-quinolinyl]methyl}-2-(3-methyl-1H-pyrazol-1-yl)-N-(tetrahydro-2-furanylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 3.4967473
• LogD (pH = 7.4): 3.511457
• Log P: 3.5116475
• 摩尔折射率: 158.1955 cm^3
• 极化性: 59.507256 Å^3
• 极化表面积: 87.94 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 4.55
• LOG S: -4.74
• 极化表面积: 87.94 Å^2
• 可自由旋转的化学键: 7