3-{[2-(3-fluorophenyl)-8-methoxy-2,3,4,5-tetrahydro-1,5-benzothiazepin-5-yl]methyl}-4H-chromen-4-one

• ChemBase编号: 857628
• 分子式: C26H22FNO3S
• 平均质量: 447.5211832
• 单一同位素质量: 447.13044279
• SMILES: c1(c(=O)c2c(oc1)cccc2)CN1c2c(SC(c3cc(F)ccc3)CC1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)SC(CCN2Cc1coc2c(c1=O)cccc2)c1cccc(c1)F
• InChI: InChI=1S/C26H22FNO3S/c1-30-20-9-10-22-25(14-20)32-24(17-5-4-6-19(27)13-17)11-12-28(22)15-18-16-31-23-8-3-2-7-21(23)26(18)29/h2-10,13-14,16,24H,11-12,15H2,1H3
• InChIKey: GKIVVOPCDOFLIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-(3-fluorophenyl)-8-methoxy-2,3,4,5-tetrahydro-1,5-benzothiazepin-5-yl]methyl}-4H-chromen-4-one
• IUPAC传统名: 3-{[2-(3-fluorophenyl)-8-methoxy-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methyl}chromen-4-one
• 别名: 3-{[2-(3-fluorophenyl)-8-methoxy-3,4-dihydro-1,5-benzothiazepin-5(2H)-yl]methyl}-4H-chromen-4-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.461743
• LogD (pH = 7.4): 5.462484
• Log P: 5.4624934
• 摩尔折射率: 126.3613 cm^3
• 极化性: 47.78577 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.79
• LOG S: -6.4
• 极化表面积: 42.68 Å^2
• 可自由旋转的化学键: 3