3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(furan-2-ylmethyl)-N-{[2-(4-methoxyphenyl)-8-methylquinolin-3-yl]methyl}propanamide

• ChemBase编号: 377928
• 分子式: C31H32N4O3
• 平均质量: 508.61078
• 单一同位素质量: 508.2474409
• SMILES: n1(nc(cc1C)C)CCC(=O)N(Cc1c(nc2c(c1)cccc2C)c1ccc(cc1)OC)Cc1occc1
• Canonical SMILES: COc1ccc(cc1)c1nc2c(cc1CN(C(=O)CCn1nc(cc1C)C)Cc1ccco1)cccc2C
• InChI: InChI=1S/C31H32N4O3/c1-21-7-5-8-25-18-26(31(32-30(21)25)24-10-12-27(37-4)13-11-24)19-34(20-28-9-6-16-38-28)29(36)14-15-35-23(3)17-22(2)33-35/h5-13,16-18H,14-15,19-20H2,1-4H3
• InChIKey: FMYJSPGQJARPLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(furan-2-ylmethyl)-N-{[2-(4-methoxyphenyl)-8-methylquinolin-3-yl]methyl}propanamide
• IUPAC传统名: 3-(3,5-dimethylpyrazol-1-yl)-N-(furan-2-ylmethyl)-N-{[2-(4-methoxyphenyl)-8-methylquinolin-3-yl]methyl}propanamide
• 别名: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(2-furylmethyl)-N-{[2-(4-methoxyphenyl)-8-methyl-3-quinolinyl]methyl}propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.133648
• LogD (pH = 7.4): 5.1429963
• Log P: 5.1431165
• 摩尔折射率: 158.9082 cm^3
• 极化性: 59.003555 Å^3
• 极化表面积: 73.39 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: 5.04
• LOG S: -6.99
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 8