2-(3-fluorophenyl)-5-{[5-(methoxymethyl)furan-2-yl]methyl}-2,3,4,5-tetrahydro-1,5-benzothiazepine

• ChemBase编号: 593785
• 分子式: C22H22FNO2S
• 平均质量: 383.4789832
• 单一同位素质量: 383.13552817
• SMILES: N1(c2c(SC(c3cc(F)ccc3)CC1)cccc2)Cc1oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)CN1CCC(Sc2c1cccc2)c1cccc(c1)F
• InChI: InChI=1S/C22H22FNO2S/c1-25-15-19-10-9-18(26-19)14-24-12-11-21(16-5-4-6-17(23)13-16)27-22-8-3-2-7-20(22)24/h2-10,13,21H,11-12,14-15H2,1H3
• InChIKey: YHXMDNMZBLRROU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluorophenyl)-5-{[5-(methoxymethyl)furan-2-yl]methyl}-2,3,4,5-tetrahydro-1,5-benzothiazepine
• IUPAC传统名: 2-(3-fluorophenyl)-5-{[5-(methoxymethyl)furan-2-yl]methyl}-3,4-dihydro-2H-1,5-benzothiazepine
• 别名: 2-(3-fluorophenyl)-5-{[5-(methoxymethyl)-2-furyl]methyl}-2,3,4,5-tetrahydro-1,5-benzothiazepine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.8978243
• LogD (pH = 7.4): 4.8978252
• Log P: 4.8978252
• 摩尔折射率: 109.1876 cm^3
• 极化性: 41.217987 Å^3
• 极化表面积: 25.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 5.48
• LOG S: -6.38
• 极化表面积: 25.61 Å^2
• 可自由旋转的化学键: 4