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

• ChemBase编号: 753414
• 分子式: C22H23N3O2S
• 平均质量: 393.50192
• 单一同位素质量: 393.15109799
• SMILES: c1(c(n(nc1)C)C)CN1c2c(SC(c3cc4c(OCO4)cc3)CC1)cccc2
• Canonical SMILES: Cn1ncc(c1C)CN1CCC(Sc2c1cccc2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H23N3O2S/c1-15-17(12-23-24(15)2)13-25-10-9-21(28-22-6-4-3-5-18(22)25)16-7-8-19-20(11-16)27-14-26-19/h3-8,11-12,21H,9-10,13-14H2,1-2H3
• InChIKey: NWKXVVWWNCYRDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,3-benzodioxol-5-yl)-5-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,5-benzothiazepine
• IUPAC传统名: 2-(2H-1,3-benzodioxol-5-yl)-5-[(1,5-dimethylpyrazol-4-yl)methyl]-3,4-dihydro-2H-1,5-benzothiazepine
• 别名: 2-(1,3-benzodioxol-5-yl)-5-[(1,5-dimethyl-1H-pyrazol-4-yl)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): 4.149337
• LogD (pH = 7.4): 4.149749
• Log P: 4.149754
• 摩尔折射率: 124.9557 cm^3
• 极化性: 43.126938 Å^3
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.28
• LOG S: -5.88
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 3