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

• ChemBase编号: 433585
• 分子式: C29H32N4O2
• 平均质量: 468.58998
• 单一同位素质量: 468.25252628
• SMILES: c1(nc2c(cc1CN(C(=O)Cn1nc(cc1)C)CC1OCCC1)cc(cc2)C)c1c(C)cccc1
• Canonical SMILES: Cc1ccc2c(c1)cc(c(n2)c1ccccc1C)CN(C(=O)Cn1ccc(n1)C)CC1CCCO1
• InChI: InChI=1S/C29H32N4O2/c1-20-10-11-27-23(15-20)16-24(29(30-27)26-9-5-4-7-21(26)2)17-32(18-25-8-6-14-35-25)28(34)19-33-13-12-22(3)31-33/h4-5,7,9-13,15-16,25H,6,8,14,17-19H2,1-3H3
• InChIKey: QYFPXDSHVRLZGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methyl-1H-pyrazol-1-yl)-N-{[6-methyl-2-(2-methylphenyl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)acetamide
• IUPAC传统名: N-{[6-methyl-2-(2-methylphenyl)quinolin-3-yl]methyl}-2-(3-methylpyrazol-1-yl)-N-(oxolan-2-ylmethyl)acetamide
• 别名: N-{[6-methyl-2-(2-methylphenyl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.0066833
• LogD (pH = 7.4): 5.011443
• Log P: 5.011504
• 摩尔折射率: 148.8883 cm^3
• 极化性: 55.54591 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.01
• LOG S: -6.59
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 7