2-(4-methoxy-3-methylphenyl)-5-(pyridin-3-ylmethyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine

• ChemBase编号: 414244
• 分子式: C23H24N2OS
• 平均质量: 376.51446
• 单一同位素质量: 376.1609344
• SMILES: N1(c2c(SC(c3cc(c(cc3)OC)C)CC1)cccc2)Cc1cnccc1
• Canonical SMILES: COc1ccc(cc1C)C1CCN(c2c(S1)cccc2)Cc1cccnc1
• InChI: InChI=1S/C23H24N2OS/c1-17-14-19(9-10-21(17)26-2)22-11-13-25(16-18-6-5-12-24-15-18)20-7-3-4-8-23(20)27-22/h3-10,12,14-15,22H,11,13,16H2,1-2H3
• InChIKey: ILZUNPBMFIMYRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methoxy-3-methylphenyl)-5-(pyridin-3-ylmethyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine
• IUPAC传统名: 2-(4-methoxy-3-methylphenyl)-5-(pyridin-3-ylmethyl)-3,4-dihydro-2H-1,5-benzothiazepine
• 别名: 2-(4-methoxy-3-methylphenyl)-5-(3-pyridinylmethyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.9645753
• LogD (pH = 7.4): 5.0361624
• Log P: 5.0371766
• 摩尔折射率: 114.4832 cm^3
• 极化性: 43.750374 Å^3
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 5.3
• LOG S: -6.11
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 3