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

• ChemBase编号: 219500
• 分子式: C22H28N2O5S
• 平均质量: 432.53312
• 单一同位素质量: 432.17189301
• SMILES: N1(C(c2c(cc(c(c2)OC)OC)CC1)c1cc(c(c(c1)OC)OC)OC)C(=S)NC
• Canonical SMILES: CNC(=S)N1CCc2c(C1c1cc(OC)c(c(c1)OC)OC)cc(c(c2)OC)OC
• InChI: InChI=1S/C22H28N2O5S/c1-23-22(30)24-8-7-13-9-16(25-2)17(26-3)12-15(13)20(24)14-10-18(27-4)21(29-6)19(11-14)28-5/h9-12,20H,7-8H2,1-6H3,(H,23,30)
• InChIKey: KTIZDNDPLNNSDE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164275410
• PubChem CID: 16409402

理论计算性质

• Acid pKa: 14.154459
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9573092
• LogD (pH = 7.4): 2.957309
• Log P: 2.9573095
• 摩尔折射率: 120.3446 cm^3
• 极化性: 46.693733 Å^3
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 6
• 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