6,7-dimethoxy-N-phenyl-1-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-2-carbothioamide

• ChemBase编号: 219125
• 分子式: C27H30N2O5S
• 平均质量: 494.6025
• 单一同位素质量: 494.18754307
• SMILES: N1(C(=S)Nc2ccccc2)C(c2c(cc(c(c2)OC)OC)CC1)c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc2CCN(C(c2cc1OC)c1cc(OC)c(c(c1)OC)OC)C(=S)Nc1ccccc1
• InChI: InChI=1S/C27H30N2O5S/c1-30-21-13-17-11-12-29(27(35)28-19-9-7-6-8-10-19)25(20(17)16-22(21)31-2)18-14-23(32-3)26(34-5)24(15-18)33-4/h6-10,13-16,25H,11-12H2,1-5H3,(H,28,35)
• InChIKey: ASZKNBKZTSDJAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,7-dimethoxy-N-phenyl-1-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-2-carbothioamide
• IUPAC传统名: 6,7-dimethoxy-N-phenyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide

登记号

• PubChem SID: 164275035
• PubChem CID: 16409042

理论计算性质

• Acid pKa: 9.361574
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.974821
• LogD (pH = 7.4): 4.970395
• Log P: 4.974878
• 摩尔折射率: 141.903 cm^3
• 极化性: 54.440025 Å^3
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds