2-chloro-N-{2-[2-(1-methyl-1H-pyrrol-3-yl)acetyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}benzamide

• ChemBase编号: 757864
• 分子式: C23H22ClN3O2
• 平均质量: 407.89268
• 单一同位素质量: 407.14005464
• SMILES: N1(C(=O)Cc2cn(cc2)C)Cc2c(CC1)ccc(NC(=O)c1c(Cl)cccc1)c2
• Canonical SMILES: Cn1ccc(c1)CC(=O)N1CCc2c(C1)cc(cc2)NC(=O)c1ccccc1Cl
• InChI: InChI=1S/C23H22ClN3O2/c1-26-10-8-16(14-26)12-22(28)27-11-9-17-6-7-19(13-18(17)15-27)25-23(29)20-4-2-3-5-21(20)24/h2-8,10,13-14H,9,11-12,15H2,1H3,(H,25,29)
• InChIKey: MPIARSKCPQYSOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-{2-[2-(1-methyl-1H-pyrrol-3-yl)acetyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}benzamide
• IUPAC传统名: 2-chloro-N-{2-[2-(1-methylpyrrol-3-yl)acetyl]-3,4-dihydro-1H-isoquinolin-7-yl}benzamide
• 别名: 2-chloro-N-{2-[(1-methyl-1H-pyrrol-3-yl)acetyl]-1,2,3,4-tetrahydro-7-isoquinolinyl}benzamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.015255
• LogD (pH = 7.4): 4.015254
• Log P: 4.015255
• 摩尔折射率: 116.8972 cm^3
• 极化性: 43.55884 Å^3
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.19794

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.04
• LOG S: -6.27
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 4