5-(thiophen-3-ylmethyl)-2-(3,4,5-trimethoxyphenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine

• ChemBase编号: 450876
• 分子式: C23H25NO3S2
• 平均质量: 427.5795
• 单一同位素质量: 427.12758567
• SMILES: N1(c2c(SC(c3cc(c(c(c3)OC)OC)OC)CC1)cccc2)Cc1cscc1
• Canonical SMILES: COc1cc(cc(c1OC)OC)C1CCN(c2c(S1)cccc2)Cc1cscc1
• InChI: InChI=1S/C23H25NO3S2/c1-25-19-12-17(13-20(26-2)23(19)27-3)21-8-10-24(14-16-9-11-28-15-16)18-6-4-5-7-22(18)29-21/h4-7,9,11-13,15,21H,8,10,14H2,1-3H3
• InChIKey: UUPFQWJVJYMPPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(thiophen-3-ylmethyl)-2-(3,4,5-trimethoxyphenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine
• IUPAC传统名: 5-(thiophen-3-ylmethyl)-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-1,5-benzothiazepine
• 别名: 5-(3-thienylmethyl)-2-(3,4,5-trimethoxyphenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: 3.96
• LOG S: -7.43
• 极化表面积: 30.93 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3

JChem

• LogD (pH = 5.5): 5.2062645
• LogD (pH = 7.4): 5.206524
• Log P: 5.206527
• 摩尔折射率: 121.6311 cm^3
• 极化性: 46.537266 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
• 质子受体: 4
• 质子供体: 0