3-({2-[3-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1,5-benzothiazepin-5-yl}methyl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 710485
• 分子式: C26H21F3N2OS
• 平均质量: 466.5179496
• 单一同位素质量: 466.13266896
• SMILES: c1(c(=O)[nH]c2c(c1)cccc2)CN1c2c(SC(c3cc(C(F)(F)F)ccc3)CC1)cccc2
• Canonical SMILES: O=c1[nH]c2ccccc2cc1CN1CCC(Sc2c1cccc2)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C26H21F3N2OS/c27-26(28,29)20-8-5-7-18(15-20)23-12-13-31(22-10-3-4-11-24(22)33-23)16-19-14-17-6-1-2-9-21(17)30-25(19)32/h1-11,14-15,23H,12-13,16H2,(H,30,32)
• InChIKey: JEDSJCXEIDFWAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({2-[3-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1,5-benzothiazepin-5-yl}methyl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-({2-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,5-benzothiazepin-5-yl}methyl)-1H-quinolin-2-one
• 别名: 3-{[2-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1,5-benzothiazepin-5(2H)-yl]methyl}-2(1H)-quinolinone

理论计算性质

JChem

• 极化性: 47.08478 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false
• Acid pKa: 13.552546
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 6.2826695
• LogD (pH = 7.4): 6.282969
• Log P: 6.2829733
• 摩尔折射率: 129.6465 cm^3

Provided by Chembridge

• 极化表面积: 36.1 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 1
• 质子供体: 1
• Log P: 5.94
• LOG S: -8.13