N-{[7-chloro-2-(4-methoxyphenyl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 425231
• 分子式: C26H24ClN3O3S
• 平均质量: 494.00506
• 单一同位素质量: 493.12269032
• SMILES: n1c(c(CN(C(=O)c2scnc2)CC2OCCC2)cc2c1cc(cc2)Cl)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1nc2cc(Cl)ccc2cc1CN(C(=O)c1cncs1)CC1CCCO1
• InChI: InChI=1S/C26H24ClN3O3S/c1-32-21-8-5-17(6-9-21)25-19(11-18-4-7-20(27)12-23(18)29-25)14-30(15-22-3-2-10-33-22)26(31)24-13-28-16-34-24/h4-9,11-13,16,22H,2-3,10,14-15H2,1H3
• InChIKey: BJBRBMGRZFSSRR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.84179
• LogD (pH = 7.4): 4.8426256
• Log P: 4.842636
• 摩尔折射率: 132.7431 cm^3
• 极化性: 53.493645 Å^3
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.72
• LOG S: -4.82
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 6