N-(furan-2-ylmethyl)-N-{[2-(3-methoxyphenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}-3-(3-methyl-1H-pyrazol-1-yl)propanamide

• ChemBase编号: 786860
• 分子式: C30H30N4O3S
• 平均质量: 526.6492
• 单一同位素质量: 526.20386184
• SMILES: n1c(c(CN(C(=O)CCn2nc(cc2)C)Cc2occc2)cc2c1cc(SC)cc2)c1cc(OC)ccc1
• Canonical SMILES: CSc1ccc2c(c1)nc(c(c2)CN(C(=O)CCn1ccc(n1)C)Cc1ccco1)c1cccc(c1)OC
• InChI: InChI=1S/C30H30N4O3S/c1-21-11-13-34(32-21)14-12-29(35)33(20-26-8-5-15-37-26)19-24-16-22-9-10-27(38-3)18-28(22)31-30(24)23-6-4-7-25(17-23)36-2/h4-11,13,15-18H,12,14,19-20H2,1-3H3
• InChIKey: WVNFFXQAMRVQHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-N-{[2-(3-methoxyphenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}-3-(3-methyl-1H-pyrazol-1-yl)propanamide
• IUPAC传统名: N-(furan-2-ylmethyl)-N-{[2-(3-methoxyphenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}-3-(3-methylpyrazol-1-yl)propanamide
• 别名: N-(2-furylmethyl)-N-{[2-(3-methoxyphenyl)-7-(methylthio)-3-quinolinyl]methyl}-3-(3-methyl-1H-pyrazol-1-yl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.055688
• LogD (pH = 7.4): 5.058317
• Log P: 5.0583506
• 摩尔折射率: 161.4762 cm^3
• 极化性: 60.35611 Å^3
• 极化表面积: 73.39 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: 6
• 质子供体: 0
• Log P: 4.83
• LOG S: -6.97
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 8