3-(3-methyl-1H-pyrazol-1-yl)-N-{[6-methyl-2-(2-methylphenyl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)propanamide

• ChemBase编号: 785959
• 分子式: C30H34N4O2
• 平均质量: 482.61656
• 单一同位素质量: 482.26817635
• SMILES: c1(nc2c(cc1CN(C(=O)CCn1nc(cc1)C)CC1OCCC1)cc(cc2)C)c1c(C)cccc1
• Canonical SMILES: Cc1ccc2c(c1)cc(c(n2)c1ccccc1C)CN(C(=O)CCn1ccc(n1)C)CC1CCCO1
• InChI: InChI=1S/C30H34N4O2/c1-21-10-11-28-24(17-21)18-25(30(31-28)27-9-5-4-7-22(27)2)19-33(20-26-8-6-16-36-26)29(35)13-15-34-14-12-23(3)32-34/h4-5,7,9-12,14,17-18,26H,6,8,13,15-16,19-20H2,1-3H3
• InChIKey: XLJQAMFDNKZLIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methyl-1H-pyrazol-1-yl)-N-{[6-methyl-2-(2-methylphenyl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)propanamide
• IUPAC传统名: N-{[6-methyl-2-(2-methylphenyl)quinolin-3-yl]methyl}-3-(3-methylpyrazol-1-yl)-N-(oxolan-2-ylmethyl)propanamide
• 别名: N-{[6-methyl-2-(2-methylphenyl)-3-quinolinyl]methyl}-3-(3-methyl-1H-pyrazol-1-yl)-N-(tetrahydro-2-furanylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.243507
• LogD (pH = 7.4): 5.2484536
• Log P: 5.248517
• 摩尔折射率: 153.5877 cm^3
• 极化性: 57.39274 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.12
• LOG S: -7.09
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 8