5-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-8-methoxy-2-[3-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1,5-benzothiazepine

• ChemBase编号: 382433
• 分子式: C24H22F3NO2S
• 平均质量: 445.4971896
• 单一同位素质量: 445.13233461
• SMILES: c12SC(c3cc(C(F)(F)F)ccc3)CCN(c1ccc(c2)OC)C/C=C/c1occc1
• Canonical SMILES: COc1ccc2c(c1)SC(CCN2C/C=C/c1ccco1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C24H22F3NO2S/c1-29-20-9-10-21-23(16-20)31-22(17-5-2-6-18(15-17)24(25,26)27)11-13-28(21)12-3-7-19-8-4-14-30-19/h2-10,14-16,22H,11-13H2,1H3/b7-3+
• InChIKey: AOZRRFQGKJDGLB-XVNBXDOJSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-8-methoxy-2-[3-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1,5-benzothiazepine
• IUPAC传统名: 5-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-8-methoxy-2-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,5-benzothiazepine
• 别名: 5-[(2E)-3-(2-furyl)-2-propen-1-yl]-8-methoxy-2-[3-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1,5-benzothiazepine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 6.2858768
• LogD (pH = 7.4): 6.2893934
• Log P: 6.2894387
• 摩尔折射率: 120.2821 cm^3
• 极化性: 44.19375 Å^3
• 极化表面积: 25.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 7.07
• LOG S: -8.14
• 极化表面积: 25.61 Å^2
• 可自由旋转的化学键: 4