3-(9H-carbazol-9-yl)-N-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}propanamide

• ChemBase编号: 222503
• 分子式: C27H27N3O4
• 平均质量: 457.52098
• 单一同位素质量: 457.20015636
• SMILES: n1(c2c(c3c1cccc3)cccc2)CCC(=O)Nc1c2c(c(c3c1CCN(C3)C)OC)OCO2
• Canonical SMILES: COc1c2CN(C)CCc2c(c2c1OCO2)NC(=O)CCn1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C27H27N3O4/c1-29-13-11-19-20(15-29)25(32-2)27-26(33-16-34-27)24(19)28-23(31)12-14-30-21-9-5-3-7-17(21)18-8-4-6-10-22(18)30/h3-10H,11-16H2,1-2H3,(H,28,31)
• InChIKey: QWUVPBDKHJARSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(9H-carbazol-9-yl)-N-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}propanamide
• IUPAC传统名: 3-(carbazol-9-yl)-N-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}propanamide

登记号

• PubChem SID: 164278413
• PubChem CID: 39378165

理论计算性质

• Acid pKa: 12.370493
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.676201
• LogD (pH = 7.4): 3.8299081
• Log P: 3.9107072
• 摩尔折射率: 131.5126 cm^3
• 极化性: 52.43275 Å^3
• 极化表面积: 64.96 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: Rare Derivatives of Natural Compounds