N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)amino]propanamide

• ChemBase编号: 218905
• 分子式: C23H27N3O6
• 平均质量: 441.47698
• 单一同位素质量: 441.1899856
• SMILES: N1(C(=O)NCCC(=O)Nc2cc3c(OCCO3)cc2)Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CCN(Cc2cc1OC)C(=O)NCCC(=O)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C23H27N3O6/c1-29-19-11-15-6-8-26(14-16(15)12-20(19)30-2)23(28)24-7-5-22(27)25-17-3-4-18-21(13-17)32-10-9-31-18/h3-4,11-13H,5-10,14H2,1-2H3,(H,24,28)(H,25,27)
• InChIKey: KAGCJKBDGPSECX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)amino]propanamide
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonylamino)propanamide

登记号

• PubChem SID: 164274815
• PubChem CID: 16408845

理论计算性质

• Acid pKa: 14.069925
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.4186438
• LogD (pH = 7.4): 1.4186438
• Log P: 1.418644
• 摩尔折射率: 118.7 cm^3
• 极化性: 45.022087 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