2-(2H-1,3-benzodioxol-5-yl)-5-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-8-methyl-2,3,4,5-tetrahydro-1,5-benzothiazepine

• ChemBase编号: 347195
• 分子式: C25H29N3O2S
• 平均质量: 435.58166
• 单一同位素质量: 435.19804818
• SMILES: c1(c(n(nc1C)CC)C)CN1c2c(SC(c3cc4c(OCO4)cc3)CC1)cc(cc2)C
• Canonical SMILES: CCn1nc(c(c1C)CN1CCC(Sc2c1ccc(c2)C)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C25H29N3O2S/c1-5-28-18(4)20(17(3)26-28)14-27-11-10-24(31-25-12-16(2)6-8-21(25)27)19-7-9-22-23(13-19)30-15-29-22/h6-9,12-13,24H,5,10-11,14-15H2,1-4H3
• InChIKey: QYXQQCOWFQOTCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,3-benzodioxol-5-yl)-5-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-8-methyl-2,3,4,5-tetrahydro-1,5-benzothiazepine
• IUPAC传统名: 2-(2H-1,3-benzodioxol-5-yl)-5-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-8-methyl-3,4-dihydro-2H-1,5-benzothiazepine
• 别名: 2-(1,3-benzodioxol-5-yl)-5-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-8-methyl-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): 5.148874
• LogD (pH = 7.4): 5.151322
• Log P: 5.1513534
• 摩尔折射率: 139.337 cm^3
• 极化性: 48.4949 Å^3
• 极化表面积: 39.52 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: 4
• 质子供体: 0
• Log P: 5.53
• LOG S: -7.08
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 3