2-[(1-ethyl-1H-indol-4-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 693470
• 分子式: C21H23N3O
• 平均质量: 333.42682
• 单一同位素质量: 333.18411237
• SMILES: N1(C(Cc2c(C1)cccc2)C(=O)N)Cc1c2ccn(c2ccc1)CC
• Canonical SMILES: CCn1ccc2c1cccc2CN1Cc2ccccc2CC1C(=O)N
• InChI: InChI=1S/C21H23N3O/c1-2-23-11-10-18-17(8-5-9-19(18)23)14-24-13-16-7-4-3-6-15(16)12-20(24)21(22)25/h3-11,20H,2,12-14H2,1H3,(H2,22,25)
• InChIKey: BEEHVXRUQDURAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-ethyl-1H-indol-4-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: 2-[(1-ethylindol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• 别名: 2-[(1-ethyl-1H-indol-4-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 16.165195
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.372675
• LogD (pH = 7.4): 2.9536898
• Log P: 3.2412472
• 摩尔折射率: 100.9068 cm^3
• 极化性: 39.995792 Å^3
• 极化表面积: 51.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.81
• LOG S: -4.03
• 极化表面积: 51.26 Å^2
• 可自由旋转的化学键: 4