2-(azocan-1-yl)-N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]acetamide

• ChemBase编号: 574943
• 分子式: C21H33N3O
• 平均质量: 343.50622
• 单一同位素质量: 343.26236269
• SMILES: N1(C(CN(C(=O)CN2CCCCCCC2)C)Cc2c(C1)cccc2)C
• Canonical SMILES: CN1Cc2ccccc2CC1CN(C(=O)CN1CCCCCCC1)C
• InChI: InChI=1S/C21H33N3O/c1-22-15-19-11-7-6-10-18(19)14-20(22)16-23(2)21(25)17-24-12-8-4-3-5-9-13-24/h6-7,10-11,20H,3-5,8-9,12-17H2,1-2H3
• InChIKey: UWWFYLFJQBZWJT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.0155857
• LogD (pH = 7.4): 1.3613391
• Log P: 2.8908389
• 摩尔折射率: 104.6438 cm^3
• 极化性: 40.772503 Å^3
• 极化表面积: 26.79 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: 3
• 质子供体: 0
• Log P: 3.53
• LOG S: -4.72
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4