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

• ChemBase编号: 846720
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: c12c([nH]c(n1)CCN1CCC(CC1)C)CC(c1c(OC)cccc1)CNC2=O
• Canonical SMILES: COc1ccccc1C1CNC(=O)c2c(C1)[nH]c(n2)CCN1CCC(CC1)C
• InChI: InChI=1S/C22H30N4O2/c1-15-7-10-26(11-8-15)12-9-20-24-18-13-16(14-23-22(27)21(18)25-20)17-5-3-4-6-19(17)28-2/h3-6,15-16H,7-14H2,1-2H3,(H,23,27)(H,24,25)
• InChIKey: YHRUICXZKSKQQD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.367214
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.88654566
• LogD (pH = 7.4): 0.7369008
• Log P: 2.1329947
• 摩尔折射率: 110.8475 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.47
• LOG S: -4.1
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 5