7,7-dimethyl-2-[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase编号: 663872
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: c12c([nH]c(n1)CCN1c3c(CCC1)cccc3)CC(CNC2=O)(C)C
• Canonical SMILES: O=C1NCC(Cc2c1nc([nH]2)CCN1CCCc2c1cccc2)(C)C
• InChI: InChI=1S/C20H26N4O/c1-20(2)12-15-18(19(25)21-13-20)23-17(22-15)9-11-24-10-5-7-14-6-3-4-8-16(14)24/h3-4,6,8H,5,7,9-13H2,1-2H3,(H,21,25)(H,22,23)
• InChIKey: CTDUAYTXNKVZRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7,7-dimethyl-2-[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC传统名: 2-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-7,7-dimethyl-1H,5H,6H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 2-[2-(3,4-dihydroquinolin-1(2H)-yl)ethyl]-7,7-dimethyl-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

理论计算性质

JChem

• 摩尔折射率: 100.4059 cm^3
• 极化性: 37.517784 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 9.817395
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.848929
• LogD (pH = 7.4): 2.9309974
• Log P: 2.9336202

Provided by Chembridge

• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 2
• 质子供体: 2
• Log P: 3.5
• LOG S: -4.66