5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(2-methoxyphenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepin-4-one

• ChemBase编号: 480387
• 分子式: C25H23NO4S
• 平均质量: 433.51942
• 单一同位素质量: 433.13477922
• SMILES: N1(C(=O)CC(Sc2c1cccc2)c1c(OC)cccc1)Cc1cc2c(OCCO2)cc1
• Canonical SMILES: COc1ccccc1C1CC(=O)N(c2c(S1)cccc2)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C25H23NO4S/c1-28-20-8-4-2-6-18(20)24-15-25(27)26(19-7-3-5-9-23(19)31-24)16-17-10-11-21-22(14-17)30-13-12-29-21/h2-11,14,24H,12-13,15-16H2,1H3
• InChIKey: ZHNCZWKRPQPPKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(2-methoxyphenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepin-4-one
• IUPAC传统名: 5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(2-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one
• 别名: 5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(2-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4(5H)-one

理论计算性质

JChem

• Acid pKa: 18.374174
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.2981997
• LogD (pH = 7.4): 4.2981997
• Log P: 4.2981997
• 摩尔折射率: 121.3505 cm^3
• 极化性: 47.21586 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.87
• LOG S: -5.16
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 3