7-{[2-(trifluoromethyl)morpholin-4-yl]sulfonyl}-2,3,4,5-tetrahydro-1,5-benzothiazepin-4-one

• ChemBase编号: 772238
• 分子式: C14H15F3N2O4S2
• 平均质量: 396.4051096
• 单一同位素质量: 396.04253363
• SMILES: S(=O)(=O)(N1CC(C(F)(F)F)OCC1)c1cc2NC(=O)CCSc2cc1
• Canonical SMILES: O=C1CCSc2c(N1)cc(cc2)S(=O)(=O)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C14H15F3N2O4S2/c15-14(16,17)12-8-19(4-5-23-12)25(21,22)9-1-2-11-10(7-9)18-13(20)3-6-24-11/h1-2,7,12H,3-6,8H2,(H,18,20)
• InChIKey: CSHNKADNLHMDJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[2-(trifluoromethyl)morpholin-4-yl]sulfonyl}-2,3,4,5-tetrahydro-1,5-benzothiazepin-4-one
• IUPAC传统名: 7-[2-(trifluoromethyl)morpholin-4-ylsulfonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one
• 别名: 7-{[2-(trifluoromethyl)morpholin-4-yl]sulfonyl}-2,3-dihydro-1,5-benzothiazepin-4(5H)-one

理论计算性质

JChem

• Acid pKa: 12.751729
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5234828
• LogD (pH = 7.4): 1.523481
• Log P: 1.5234829
• 摩尔折射率: 88.0155 cm^3
• 极化性: 33.378487 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.35
• LOG S: -3.24
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 2