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

• ChemBase编号: 859974
• 分子式: C21H23NO3S
• 平均质量: 369.47722
• 单一同位素质量: 369.1398646
• SMILES: N1(c2c(SC(c3cc4c(OCO4)cc3)CC1)cc(cc2)OC)CC1CC1
• Canonical SMILES: COc1ccc2c(c1)SC(CCN2CC1CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H23NO3S/c1-23-16-5-6-17-21(11-16)26-20(8-9-22(17)12-14-2-3-14)15-4-7-18-19(10-15)25-13-24-18/h4-7,10-11,14,20H,2-3,8-9,12-13H2,1H3
• InChIKey: DKHMIDFJOIUNLO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.2637925
• LogD (pH = 7.4): 4.4183903
• Log P: 4.4207654
• 摩尔折射率: 104.6952 cm^3
• 极化性: 40.517403 Å^3
• 极化表面积: 30.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.18
• LOG S: -4.82
• 极化表面积: 30.93 Å^2
• 可自由旋转的化学键: 3