N-benzyl-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carboxamide

• ChemBase编号: 218399
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: N1(C(=O)NCc2ccccc2)Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)NCc1ccccc1
• InChI: InChI=1S/C19H22N2O3/c1-23-17-10-15-8-9-21(13-16(15)11-18(17)24-2)19(22)20-12-14-6-4-3-5-7-14/h3-7,10-11H,8-9,12-13H2,1-2H3,(H,20,22)
• InChIKey: YVWMURMSNHPDEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carboxamide
• IUPAC传统名: N-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide

登记号

• PubChem SID: 164274309
• PubChem CID: 16408367

理论计算性质

• 里宾斯基五规则: true
• Acid pKa: 14.875181
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4806864
• LogD (pH = 7.4): 2.4806864
• Log P: 2.4806864
• 摩尔折射率: 93.2939 cm^3
• 极化性: 35.772118 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 4

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds