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

• ChemBase编号: 218741
• 分子式: C26H25N3O6
• 平均质量: 475.4932
• 单一同位素质量: 475.17433554
• SMILES: C(=O)(N1Cc2c(cc(c(c2)OC)OC)CC1)Nc1c(C(=O)Nc2cc3c(OCO3)cc2)cccc1
• Canonical SMILES: COc1cc2CCN(Cc2cc1OC)C(=O)Nc1ccccc1C(=O)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C26H25N3O6/c1-32-22-11-16-9-10-29(14-17(16)12-23(22)33-2)26(31)28-20-6-4-3-5-19(20)25(30)27-18-7-8-21-24(13-18)35-15-34-21/h3-8,11-13H,9-10,14-15H2,1-2H3,(H,27,30)(H,28,31)
• InChIKey: AOMYTJQJTRDNLM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164274651
• PubChem CID: 16408692

理论计算性质

• Acid pKa: 11.004784
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.4888988
• LogD (pH = 7.4): 3.4887977
• Log P: 3.4889002
• 摩尔折射率: 131.5401 cm^3
• 极化性: 49.02742 Å^3
• 极化表面积: 98.36 Å^2
• 可自由旋转的化学键: 5
• 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