N-[4-(6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)phenyl]acetamide

• ChemBase编号: 215376
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: N1(C(=O)c2ccc(NC(=O)C)cc2)C(c2c(cc(c(c2)OC)OC)CC1)C
• Canonical SMILES: COc1cc2c(cc1OC)CCN(C2C)C(=O)c1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C21H24N2O4/c1-13-18-12-20(27-4)19(26-3)11-16(18)9-10-23(13)21(25)15-5-7-17(8-6-15)22-14(2)24/h5-8,11-13H,9-10H2,1-4H3,(H,22,24)
• InChIKey: YUBDQKWGQBUJSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)phenyl]acetamide
• IUPAC传统名: N-[4-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]acetamide

登记号

• PubChem SID: 164271286
• PubChem CID: 16405976

理论计算性质

• Acid pKa: 13.754439
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3745422
• LogD (pH = 7.4): 2.3745425
• Log P: 2.3745427
• 摩尔折射率: 105.0602 cm^3
• 极化性: 39.30736 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 4
• 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