2-methoxy-6-{[2-(3-methoxyphenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepin-5-yl]methyl}phenol

• ChemBase编号: 423681
• 分子式: C24H25NO3S
• 平均质量: 407.5252
• 单一同位素质量: 407.15551467
• SMILES: N1(c2c(SC(c3cc(OC)ccc3)CC1)cccc2)Cc1c(c(OC)ccc1)O
• Canonical SMILES: COc1cccc(c1)C1CCN(c2c(S1)cccc2)Cc1cccc(c1O)OC
• InChI: InChI=1S/C24H25NO3S/c1-27-19-9-5-7-17(15-19)22-13-14-25(20-10-3-4-12-23(20)29-22)16-18-8-6-11-21(28-2)24(18)26/h3-12,15,22,26H,13-14,16H2,1-2H3
• InChIKey: PDLJXWZUCDILRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-6-{[2-(3-methoxyphenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepin-5-yl]methyl}phenol
• IUPAC传统名: 2-methoxy-6-{[2-(3-methoxyphenyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methyl}phenol
• 别名: 2-methoxy-6-{[2-(3-methoxyphenyl)-3,4-dihydro-1,5-benzothiazepin-5(2H)-yl]methyl}phenol

理论计算性质

JChem

• Acid pKa: 9.688067
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.279982
• LogD (pH = 7.4): 5.2779727
• Log P: 5.280191
• 摩尔折射率: 120.043 cm^3
• 极化性: 45.982918 Å^3
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 5.48
• LOG S: -5.92
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 3