2-(2,3-dihydro-1H-inden-1-yl)-N-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]acetamide

• ChemBase编号: 497797
• 分子式: C22H26N2O
• 平均质量: 334.45464
• 单一同位素质量: 334.20451346
• SMILES: C1(c2c(CC1)cccc2)CC(=O)NCCN1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(CC1CCc2c1cccc2)NCCN1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H26N2O/c25-22(15-19-10-9-18-6-3-4-8-21(18)19)23-12-14-24-13-11-17-5-1-2-7-20(17)16-24/h1-8,19H,9-16H2,(H,23,25)
• InChIKey: YLQSPNKUZJFAMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1H-inden-1-yl)-N-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]acetamide
• IUPAC传统名: 2-(2,3-dihydro-1H-inden-1-yl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]acetamide
• 别名: 2-(2,3-dihydro-1H-inden-1-yl)-N-[2-(3,4-dihydro-2(1H)-isoquinolinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 16.028374
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.3736621
• LogD (pH = 7.4): 3.0895402
• Log P: 3.592017
• 摩尔折射率: 102.4144 cm^3
• 极化性: 39.487896 Å^3
• 极化表面积: 32.34 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: 1
• Log P: 3.62
• LOG S: -4.73
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5