9-[2-(dibenzylamino)ethyl]-6-methyl-2,3,4,9-tetrahydro-1H-carbazol-1-one

• ChemBase编号: 54818
• 分子式: C29H30N2O
• 平均质量: 422.5613
• 单一同位素质量: 422.23581359
• SMILES: O=C1c2n(c3c(c2CCC1)cc(cc3)C)CCN(Cc1ccccc1)Cc1ccccc1
• Canonical SMILES: Cc1ccc2c(c1)c1CCCC(=O)c1n2CCN(Cc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C29H30N2O/c1-22-15-16-27-26(19-22)25-13-8-14-28(32)29(25)31(27)18-17-30(20-23-9-4-2-5-10-23)21-24-11-6-3-7-12-24/h2-7,9-12,15-16,19H,8,13-14,17-18,20-21H2,1H3
• InChIKey: OHGLORUDWRVTKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[2-(dibenzylamino)ethyl]-6-methyl-2,3,4,9-tetrahydro-1H-carbazol-1-one
• IUPAC传统名: 9-[2-(dibenzylamino)ethyl]-6-methyl-3,4-dihydro-2H-carbazol-1-one
• 别名: 9-[2-(Dibenzylamino)ethyl]-6-methyl-2,3,4,9-tetrahydro-1H-carbazol-1-one

登记号

• MDL号: MFCD00337861
• PubChem SID: 162059581
• PubChem CID: 1546832

理论计算性质

• Acid pKa: 17.08445
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.9573538
• LogD (pH = 7.4): 5.728622
• Log P: 6.504576
• 摩尔折射率: 132.4729 cm^3
• 极化性: 52.132008 Å^3
• 极化表面积: 25.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false