3-[(1H-indol-4-ylmethyl)amino]-1-(1,2,3,4-tetrahydroquinolin-1-yl)propan-1-one

• ChemBase编号: 517945
• 分子式: C21H23N3O
• 平均质量: 333.42682
• 单一同位素质量: 333.18411237
• SMILES: N1(C(=O)CCNCc2c3c([nH]cc3)ccc2)c2c(CCC1)cccc2
• Canonical SMILES: O=C(N1CCCc2c1cccc2)CCNCc1cccc2c1cc[nH]2
• InChI: InChI=1S/C21H23N3O/c25-21(24-14-4-7-16-5-1-2-9-20(16)24)11-12-22-15-17-6-3-8-19-18(17)10-13-23-19/h1-3,5-6,8-10,13,22-23H,4,7,11-12,14-15H2
• InChIKey: ZKPIHSBHAPBLED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1H-indol-4-ylmethyl)amino]-1-(1,2,3,4-tetrahydroquinolin-1-yl)propan-1-one
• IUPAC传统名: 1-(3,4-dihydro-2H-quinolin-1-yl)-3-[(1H-indol-4-ylmethyl)amino]propan-1-one
• 别名: 3-(3,4-dihydroquinolin-1(2H)-yl)-N-(1H-indol-4-ylmethyl)-3-oxopropan-1-amine

理论计算性质

JChem

• Acid pKa: 16.341171
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.010170713
• LogD (pH = 7.4): 1.2317271
• Log P: 3.128178
• 摩尔折射率: 100.4803 cm^3
• 极化性: 40.070656 Å^3
• 极化表面积: 48.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.62
• LOG S: -4.72
• 极化表面积: 48.13 Å^2
• 可自由旋转的化学键: 5