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

• ChemBase编号: 323357
• 分子式: C23H25NO4S
• 平均质量: 411.5139
• 单一同位素质量: 411.15042929
• SMILES: N1(c2c(SC(c3cc(c(c(c3)OC)OC)OC)CC1)cccc2)Cc1occc1
• Canonical SMILES: COc1cc(cc(c1OC)OC)C1CCN(c2c(S1)cccc2)Cc1ccco1
• InChI: InChI=1S/C23H25NO4S/c1-25-19-13-16(14-20(26-2)23(19)27-3)21-10-11-24(15-17-7-6-12-28-17)18-8-4-5-9-22(18)29-21/h4-9,12-14,21H,10-11,15H2,1-3H3
• InChIKey: ROPLBCROFXXDKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(furan-2-ylmethyl)-2-(3,4,5-trimethoxyphenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine
• IUPAC传统名: 5-(furan-2-ylmethyl)-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-1,5-benzothiazepine
• 别名: 5-(2-furylmethyl)-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): 4.4863305
• LogD (pH = 7.4): 4.486332
• Log P: 4.486332
• 摩尔折射率: 116.9162 cm^3
• 极化性: 44.752728 Å^3
• 极化表面积: 44.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.49
• LOG S: -5.64
• 极化表面积: 44.07 Å^2
• 可自由旋转的化学键: 3