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

• ChemBase编号: 557994
• 分子式: C25H21FN2OS
• 平均质量: 416.5104432
• 单一同位素质量: 416.13586252
• SMILES: c1(c(=O)[nH]c2c(c1)cccc2)CN1c2c(SC(c3cc(F)ccc3)CC1)cccc2
• Canonical SMILES: Fc1cccc(c1)C1CCN(c2c(S1)cccc2)Cc1cc2ccccc2[nH]c1=O
• InChI: InChI=1S/C25H21FN2OS/c26-20-8-5-7-18(15-20)23-12-13-28(22-10-3-4-11-24(22)30-23)16-19-14-17-6-1-2-9-21(17)27-25(19)29/h1-11,14-15,23H,12-13,16H2,(H,27,29)
• InChIKey: NEKIQSJIQWZCIX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.552546
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.5475316
• LogD (pH = 7.4): 5.5478225
• Log P: 5.547827
• 摩尔折射率: 123.8892 cm^3
• 极化性: 45.811184 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 1
• 质子供体: 1
• Log P: 5.2
• LOG S: -7.0
• 极化表面积: 36.1 Å^2
• 可自由旋转的化学键: 3