2-(2H-1,3-benzodioxol-5-yl)-5-(cyclopropylmethyl)-8-methyl-2,3,4,5-tetrahydro-1,5-benzothiazepine

• ChemBase编号: 686182
• 分子式: C21H23NO2S
• 平均质量: 353.47782
• 单一同位素质量: 353.14494998
• SMILES: N1(c2c(SC(c3cc4c(OCO4)cc3)CC1)cc(cc2)C)CC1CC1
• Canonical SMILES: Cc1ccc2c(c1)SC(CCN2CC1CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H23NO2S/c1-14-2-6-17-21(10-14)25-20(8-9-22(17)12-15-3-4-15)16-5-7-18-19(11-16)24-13-23-18/h2,5-7,10-11,15,20H,3-4,8-9,12-13H2,1H3
• InChIKey: XFXBEHRJZBCUDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,3-benzodioxol-5-yl)-5-(cyclopropylmethyl)-8-methyl-2,3,4,5-tetrahydro-1,5-benzothiazepine
• IUPAC传统名: 2-(2H-1,3-benzodioxol-5-yl)-5-(cyclopropylmethyl)-8-methyl-3,4-dihydro-2H-1,5-benzothiazepine
• 别名: 2-(1,3-benzodioxol-5-yl)-5-(cyclopropylmethyl)-8-methyl-2,3,4,5-tetrahydro-1,5-benzothiazepine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.990573
• LogD (pH = 7.4): 5.090424
• Log P: 5.091858
• 摩尔折射率: 103.2732 cm^3
• 极化性: 39.768665 Å^3
• 极化表面积: 21.7 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: 2
• 质子供体: 0
• Log P: 5.65
• LOG S: -5.66
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 3