2-{2-[cyclopentyl(methyl)amino]ethyl}-7-(2-methoxyphenyl)-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase编号: 693535
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: c12c([nH]c(n1)CCN(C1CCCC1)C)CC(c1c(OC)cccc1)CNC2=O
• Canonical SMILES: COc1ccccc1C1CNC(=O)c2c(C1)[nH]c(n2)CCN(C1CCCC1)C
• InChI: InChI=1S/C22H30N4O2/c1-26(16-7-3-4-8-16)12-11-20-24-18-13-15(14-23-22(27)21(18)25-20)17-9-5-6-10-19(17)28-2/h5-6,9-10,15-16H,3-4,7-8,11-14H2,1-2H3,(H,23,27)(H,24,25)
• InChIKey: FCQVTBPLVJAEAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[cyclopentyl(methyl)amino]ethyl}-7-(2-methoxyphenyl)-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC传统名: 2-{2-[cyclopentyl(methyl)amino]ethyl}-7-(2-methoxyphenyl)-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 2-{2-[cyclopentyl(methyl)amino]ethyl}-7-(2-methoxyphenyl)-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 10.373197
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9049654
• LogD (pH = 7.4): 0.31541574
• Log P: 2.263666
• 摩尔折射率: 110.5701 cm^3
• 极化性: 42.263657 Å^3
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.06
• LOG S: -3.75
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 6