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

• ChemBase编号: 608078
• 分子式: C28H28N2O4S
• 平均质量: 488.59792
• 单一同位素质量: 488.17697839
• SMILES: c1(c(=O)[nH]c2c(c1)cccc2)CN1c2c(SC(c3cc(c(c(c3)OC)OC)OC)CC1)cccc2
• Canonical SMILES: COc1cc(cc(c1OC)OC)C1CCN(c2c(S1)cccc2)Cc1cc2ccccc2[nH]c1=O
• InChI: InChI=1S/C28H28N2O4S/c1-32-23-15-19(16-24(33-2)27(23)34-3)25-12-13-30(22-10-6-7-11-26(22)35-25)17-20-14-18-8-4-5-9-21(18)29-28(20)31/h4-11,14-16,25H,12-13,17H2,1-3H3,(H,29,31)
• InChIKey: CPLGIMDRWKNOHF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.552546
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.9318027
• LogD (pH = 7.4): 4.9321065
• Log P: 4.932111
• 摩尔折射率: 143.0624 cm^3
• 极化性: 53.715347 Å^3
• 极化表面积: 60.03 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: 1
• Log P: 4.35
• LOG S: -6.74
• 极化表面积: 63.79 Å^2
• 可自由旋转的化学键: 3