N-{[7-chloro-2-(4-methoxyphenyl)quinolin-3-yl]methyl}-3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(oxolan-2-ylmethyl)propanamide

• ChemBase编号: 361659
• 分子式: C30H33ClN4O3
• 平均质量: 533.06102
• 单一同位素质量: 532.22411862
• SMILES: n1(nc(cc1C)C)CCC(=O)N(Cc1c(nc2c(c1)ccc(c2)Cl)c1ccc(cc1)OC)CC1OCCC1
• Canonical SMILES: COc1ccc(cc1)c1nc2cc(Cl)ccc2cc1CN(C(=O)CCn1nc(cc1C)C)CC1CCCO1
• InChI: InChI=1S/C30H33ClN4O3/c1-20-15-21(2)35(33-20)13-12-29(36)34(19-27-5-4-14-38-27)18-24-16-23-6-9-25(31)17-28(23)32-30(24)22-7-10-26(37-3)11-8-22/h6-11,15-17,27H,4-5,12-14,18-19H2,1-3H3
• InChIKey: LVULCHJJDONMGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-chloro-2-(4-methoxyphenyl)quinolin-3-yl]methyl}-3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(oxolan-2-ylmethyl)propanamide
• IUPAC传统名: N-{[7-chloro-2-(4-methoxyphenyl)quinolin-3-yl]methyl}-3-(3,5-dimethylpyrazol-1-yl)-N-(oxolan-2-ylmethyl)propanamide
• 别名: N-{[7-chloro-2-(4-methoxyphenyl)-3-quinolinyl]methyl}-3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(tetrahydro-2-furanylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.863736
• LogD (pH = 7.4): 4.86756
• Log P: 4.867609
• 摩尔折射率: 159.923 cm^3
• 极化性: 59.945763 Å^3
• 极化表面积: 69.48 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: 5.47
• LOG S: -7.25
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 8