2-[2-(propan-2-yl)-1H-imidazol-1-yl]-N-[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]propanamide

• ChemBase编号: 793520
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: n1(c(ncc1)C(C)C)C(C(=O)NCCCN1c2c(CCC1)cccc2)C
• Canonical SMILES: O=C(C(n1ccnc1C(C)C)C)NCCCN1CCCc2c1cccc2
• InChI: InChI=1S/C21H30N4O/c1-16(2)20-22-12-15-25(20)17(3)21(26)23-11-7-14-24-13-6-9-18-8-4-5-10-19(18)24/h4-5,8,10,12,15-17H,6-7,9,11,13-14H2,1-3H3,(H,23,26)
• InChIKey: CEBNBLDRMJILPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(propan-2-yl)-1H-imidazol-1-yl]-N-[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]propanamide
• IUPAC传统名: N-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]-2-(2-isopropylimidazol-1-yl)propanamide
• 别名: N-[3-(3,4-dihydro-1(2H)-quinolinyl)propyl]-2-(2-isopropyl-1H-imidazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.672041
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.120692
• LogD (pH = 7.4): 3.2248776
• Log P: 3.3627014
• 摩尔折射率: 106.1426 cm^3
• 极化性: 40.299366 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.78
• LOG S: -4.16
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7