N-{[7-chloro-2-(4-methoxyphenyl)quinolin-3-yl]methyl}-2-(3-methyl-1H-pyrazol-1-yl)-N-(oxolan-2-ylmethyl)acetamide

• ChemBase编号: 467319
• 分子式: C28H29ClN4O3
• 平均质量: 505.00786
• 单一同位素质量: 504.19281849
• SMILES: n1c(c(CN(C(=O)Cn2nc(cc2)C)CC2OCCC2)cc2c1cc(cc2)Cl)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1nc2cc(Cl)ccc2cc1CN(C(=O)Cn1ccc(n1)C)CC1CCCO1
• InChI: InChI=1S/C28H29ClN4O3/c1-19-11-12-33(31-19)18-27(34)32(17-25-4-3-13-36-25)16-22-14-21-5-8-23(29)15-26(21)30-28(22)20-6-9-24(35-2)10-7-20/h5-12,14-15,25H,3-4,13,16-18H2,1-2H3
• InChIKey: ZWBFKUFFDDKICN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-chloro-2-(4-methoxyphenyl)quinolin-3-yl]methyl}-2-(3-methyl-1H-pyrazol-1-yl)-N-(oxolan-2-ylmethyl)acetamide
• IUPAC传统名: N-{[7-chloro-2-(4-methoxyphenyl)quinolin-3-yl]methyl}-2-(3-methylpyrazol-1-yl)-N-(oxolan-2-ylmethyl)acetamide
• 别名: N-{[7-chloro-2-(4-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.4293075
• LogD (pH = 7.4): 4.431013
• Log P: 4.4310346
• 摩尔折射率: 150.0739 cm^3
• 极化性: 56.337635 Å^3
• 极化表面积: 69.48 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: 6
• 质子供体: 0
• Log P: 5.1
• LOG S: -5.79
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 7