[2-(7-methyl-1H-indol-3-yl)ethyl][1-(morpholin-4-yl)propan-2-yl]amine

• ChemBase编号: 681666
• 分子式: C18H27N3O
• 平均质量: 301.42648
• 单一同位素质量: 301.2154125
• SMILES: [nH]1c2c(c(c1)CCNC(CN1CCOCC1)C)cccc2C
• Canonical SMILES: CC(CN1CCOCC1)NCCc1c[nH]c2c1cccc2C
• InChI: InChI=1S/C18H27N3O/c1-14-4-3-5-17-16(12-20-18(14)17)6-7-19-15(2)13-21-8-10-22-11-9-21/h3-5,12,15,19-20H,6-11,13H2,1-2H3
• InChIKey: TYQOZJMLLXHWEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(7-methyl-1H-indol-3-yl)ethyl][1-(morpholin-4-yl)propan-2-yl]amine
• IUPAC传统名: [2-(7-methyl-1H-indol-3-yl)ethyl][1-(morpholin-4-yl)propan-2-yl]amine
• 别名: N-[2-(7-methyl-1H-indol-3-yl)ethyl]-1-morpholin-4-ylpropan-2-amine

理论计算性质

JChem

• Acid pKa: 17.488476
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.6647511
• LogD (pH = 7.4): 0.09757971
• Log P: 2.6491582
• 摩尔折射率: 91.7011 cm^3
• 极化性: 36.86558 Å^3
• 极化表面积: 40.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.09
• LOG S: -2.17
• 极化表面积: 40.29 Å^2
• 可自由旋转的化学键: 6