1-methyl-N-[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]azepane-2-carboxamide

• ChemBase编号: 418198
• 分子式: C20H31N3O
• 平均质量: 329.47964
• 单一同位素质量: 329.24671263
• SMILES: N1(c2c(CCC1)cccc2)CCCNC(=O)C1N(C)CCCCC1
• Canonical SMILES: CN1CCCCCC1C(=O)NCCCN1CCCc2c1cccc2
• InChI: InChI=1S/C20H31N3O/c1-22-14-6-2-3-12-19(22)20(24)21-13-8-16-23-15-7-10-17-9-4-5-11-18(17)23/h4-5,9,11,19H,2-3,6-8,10,12-16H2,1H3,(H,21,24)
• InChIKey: BXFCMBGQDIYBND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]azepane-2-carboxamide
• IUPAC传统名: N-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]-1-methylazepane-2-carboxamide
• 别名: N-[3-(3,4-dihydro-1(2H)-quinolinyl)propyl]-1-methyl-2-azepanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.973746
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.025897523
• LogD (pH = 7.4): 2.08305
• Log P: 3.045959
• 摩尔折射率: 100.5735 cm^3
• 极化性: 38.459396 Å^3
• 极化表面积: 35.58 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: 3.0
• LOG S: -4.16
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5