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

• ChemBase编号: 701280
• 分子式: C22H27NO3S
• 平均质量: 385.51968
• 单一同位素质量: 385.17116473
• SMILES: N1(c2c(SC(c3cc(c(c(c3)OC)OC)OC)CC1)cccc2)CC1CC1
• Canonical SMILES: COc1cc(cc(c1OC)OC)C1CCN(c2c(S1)cccc2)CC1CC1
• InChI: InChI=1S/C22H27NO3S/c1-24-18-12-16(13-19(25-2)22(18)26-3)20-10-11-23(14-15-8-9-15)17-6-4-5-7-21(17)27-20/h4-7,12-13,15,20H,8-11,14H2,1-3H3
• InChIKey: BVNBOLHFLLUABN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(cyclopropylmethyl)-2-(3,4,5-trimethoxyphenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine
• IUPAC传统名: 5-(cyclopropylmethyl)-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-1,5-benzothiazepine
• 别名: 5-(cyclopropylmethyl)-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): 4.443206
• LogD (pH = 7.4): 4.481676
• Log P: 4.482189
• 摩尔折射率: 111.8547 cm^3
• 极化性: 43.09425 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: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.88
• LOG S: -5.66
• 极化表面积: 30.93 Å^2
• 可自由旋转的化学键: 3