5-[(3-fluorophenyl)methyl]-2-(3,4,5-trimethoxyphenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine

• ChemBase编号: 751083
• 分子式: C25H26FNO3S
• 平均质量: 439.5422432
• 单一同位素质量: 439.16174292
• SMILES: N1(c2c(SC(c3cc(c(c(c3)OC)OC)OC)CC1)cccc2)Cc1cc(F)ccc1
• Canonical SMILES: COc1cc(cc(c1OC)OC)C1CCN(c2c(S1)cccc2)Cc1cccc(c1)F
• InChI: InChI=1S/C25H26FNO3S/c1-28-21-14-18(15-22(29-2)25(21)30-3)23-11-12-27(16-17-7-6-8-19(26)13-17)20-9-4-5-10-24(20)31-23/h4-10,13-15,23H,11-12,16H2,1-3H3
• InChIKey: DRJWIYKKRSUFPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3-fluorophenyl)methyl]-2-(3,4,5-trimethoxyphenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine
• IUPAC传统名: 5-[(3-fluorophenyl)methyl]-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-1,5-benzothiazepine
• 别名: 5-(3-fluorobenzyl)-2-(3,4,5-trimethoxyphenyl)-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): 5.568349
• LogD (pH = 7.4): 5.5687814
• Log P: 5.568787
• 摩尔折射率: 124.7417 cm^3
• 极化性: 47.5385 Å^3
• 极化表面积: 30.93 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: 3
• 质子供体: 0
• Log P: 4.46
• LOG S: -7.9
• 极化表面积: 30.93 Å^2
• 可自由旋转的化学键: 3