6,6,9-trimethyl-3-[2-methyl-7-(morpholin-4-yl)-7-oxoheptan-2-yl]-6H,6aH,7H,10H,10aH-benzo[c]isochromen-1-yl 4-[bis(propan-2-yl)amino]butanoate

• ChemBase编号: 128683
• 分子式: C38H60N2O5
• 平均质量: 624.8934
• 单一同位素质量: 624.45022303
• SMILES: CC(C)N(C(C)C)CCCC(=O)Oc1c2C3CC(=CCC3C(Oc2cc(c1)C(C)(C)CCCCC(=O)N1CCOCC1)(C)C)C
• Canonical SMILES: CC1=CCC2C(C1)c1c(OC(=O)CCCN(C(C)C)C(C)C)cc(cc1OC2(C)C)C(CCCCC(=O)N1CCOCC1)(C)C
• InChI: InChI=1S/C38H60N2O5/c1-26(2)40(27(3)4)18-12-14-35(42)44-32-24-29(37(6,7)17-11-10-13-34(41)39-19-21-43-22-20-39)25-33-36(32)30-23-28(5)15-16-31(30)38(8,9)45-33/h15,24-27,30-31H,10-14,16-23H2,1-9H3
• InChIKey: OAFUHIZKKMQSAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,6,9-trimethyl-3-[2-methyl-7-(morpholin-4-yl)-7-oxoheptan-2-yl]-6H,6aH,7H,10H,10aH-benzo[c]isochromen-1-yl 4-[bis(propan-2-yl)amino]butanoate
• IUPAC传统名: 6,6,9-trimethyl-3-[2-methyl-7-(morpholin-4-yl)-7-oxoheptan-2-yl]-6aH,7H,10H,10aH-benzo[c]isochromen-1-yl 4-(diisopropylamino)butanoate
• 别名: O-2694

登记号

• PubChem SID: 162222989
• PubChem CID: 11714280; 11643039
• 维基百科标题: O-2694

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.4751549
• LogD (pH = 7.4): 4.196656
• Log P: 6.952224
• 摩尔折射率: 183.0834 cm^3
• 极化性: 71.5237 Å^3
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: false