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

• ChemBase编号: 481727
• 分子式: C22H21NO3S
• 平均质量: 379.47204
• 单一同位素质量: 379.12421454
• SMILES: N1(c2c(SC(c3cc4c(OCO4)cc3)CC1)cc(cc2)C)Cc1cocc1
• Canonical SMILES: Cc1ccc2c(c1)SC(CCN2Cc1ccoc1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H21NO3S/c1-15-2-4-18-22(10-15)27-21(6-8-23(18)12-16-7-9-24-13-16)17-3-5-19-20(11-17)26-14-25-19/h2-5,7,9-11,13,21H,6,8,12,14H2,1H3
• InChIKey: RKTPEKMOJVGNCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,3-benzodioxol-5-yl)-5-(furan-3-ylmethyl)-8-methyl-2,3,4,5-tetrahydro-1,5-benzothiazepine
• IUPAC传统名: 2-(2H-1,3-benzodioxol-5-yl)-5-(furan-3-ylmethyl)-8-methyl-3,4-dihydro-2H-1,5-benzothiazepine
• 别名: 2-(1,3-benzodioxol-5-yl)-5-(3-furylmethyl)-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): 5.175822
• LogD (pH = 7.4): 5.1759973
• Log P: 5.175999
• 摩尔折射率: 108.4572 cm^3
• 极化性: 41.422245 Å^3
• 极化表面积: 34.84 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: 3
• 质子供体: 0
• Log P: 5.62
• LOG S: -5.25
• 极化表面积: 34.84 Å^2
• 可自由旋转的化学键: 3