(5-{[2-(3,4,5-trimethoxyphenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepin-5-yl]methyl}furan-2-yl)methanol

• ChemBase编号: 423069
• 分子式: C24H27NO5S
• 平均质量: 441.53988
• 单一同位素质量: 441.16099397
• SMILES: N1(c2c(SC(c3cc(c(c(c3)OC)OC)OC)CC1)cccc2)Cc1oc(cc1)CO
• Canonical SMILES: COc1cc(cc(c1OC)OC)C1CCN(c2c(S1)cccc2)Cc1ccc(o1)CO
• InChI: InChI=1S/C24H27NO5S/c1-27-20-12-16(13-21(28-2)24(20)29-3)22-10-11-25(14-17-8-9-18(15-26)30-17)19-6-4-5-7-23(19)31-22/h4-9,12-13,22,26H,10-11,14-15H2,1-3H3
• InChIKey: ZLXBNYLUSFWMQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (5-{[2-(3,4,5-trimethoxyphenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepin-5-yl]methyl}furan-2-yl)methanol
• IUPAC传统名: (5-{[2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methyl}furan-2-yl)methanol
• 别名: (5-{[2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1,5-benzothiazepin-5(2H)-yl]methyl}-2-furyl)methanol

理论计算性质

JChem

• Acid pKa: 13.725819
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.638982
• LogD (pH = 7.4): 3.638983
• Log P: 3.6389832
• 摩尔折射率: 123.6096 cm^3
• 极化性: 47.215363 Å^3
• 极化表面积: 64.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.81
• LOG S: -5.89
• 极化表面积: 64.3 Å^2
• 可自由旋转的化学键: 4