5-(cyclopropylmethyl)-2-(3,4-difluorophenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine

• ChemBase编号: 594369
• 分子式: C19H19F2NS
• 平均质量: 331.4226664
• 单一同位素质量: 331.12062705
• SMILES: N1(c2c(SC(c3cc(c(cc3)F)F)CC1)cccc2)CC1CC1
• Canonical SMILES: Fc1cc(ccc1F)C1CCN(c2c(S1)cccc2)CC1CC1
• InChI: InChI=1S/C19H19F2NS/c20-15-8-7-14(11-16(15)21)18-9-10-22(12-13-5-6-13)17-3-1-2-4-19(17)23-18/h1-4,7-8,11,13,18H,5-6,9-10,12H2
• InChIKey: GTGOGKFFLLDBCP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 5.2026024
• LogD (pH = 7.4): 5.240107
• Log P: 5.240607
• 摩尔折射率: 92.8979 cm^3
• 极化性: 34.84142 Å^3
• 极化表面积: 3.24 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: 0
• 质子供体: 0
• Log P: 5.8
• LOG S: -6.5
• 极化表面积: 3.24 Å^2
• 可自由旋转的化学键: 3