N-{2-[(2H-1,3-benzodioxol-5-ylmethyl)carbamoyl]phenyl}-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carboxamide

• ChemBase编号: 217615
• 分子式: C27H27N3O6
• 平均质量: 489.51978
• 单一同位素质量: 489.1899856
• SMILES: C(=O)(N1Cc2c(cc(c(c2)OC)OC)CC1)Nc1c(C(=O)NCc2cc3c(OCO3)cc2)cccc1
• Canonical SMILES: COc1cc2CCN(Cc2cc1OC)C(=O)Nc1ccccc1C(=O)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C27H27N3O6/c1-33-23-12-18-9-10-30(15-19(18)13-24(23)34-2)27(32)29-21-6-4-3-5-20(21)26(31)28-14-17-7-8-22-25(11-17)36-16-35-22/h3-8,11-13H,9-10,14-16H2,1-2H3,(H,28,31)(H,29,32)
• InChIKey: RKWUFJLRYUHYPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(2H-1,3-benzodioxol-5-ylmethyl)carbamoyl]phenyl}-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carboxamide
• IUPAC传统名: N-{2-[(2H-1,3-benzodioxol-5-ylmethyl)carbamoyl]phenyl}-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide

登记号

• PubChem SID: 164273525
• PubChem CID: 16407613

理论计算性质

• Acid pKa: 11.973108
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.8458047
• LogD (pH = 7.4): 3.8457937
• Log P: 3.845805
• 摩尔折射率: 134.5943 cm^3
• 极化性: 50.68323 Å^3
• 极化表面积: 98.36 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