7-(3-methoxyphenyl)-2-(1-methyl-1H-1,3-benzodiazol-2-yl)-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase编号: 792600
• 分子式: C22H21N5O2
• 平均质量: 387.43444
• 单一同位素质量: 387.16952494
• SMILES: c1(c2nc3c([nH]2)CC(c2cc(OC)ccc2)CNC3=O)nc2c(n1C)cccc2
• Canonical SMILES: COc1cccc(c1)C1CNC(=O)c2c(C1)[nH]c(n2)c1nc2c(n1C)cccc2
• InChI: InChI=1S/C22H21N5O2/c1-27-18-9-4-3-8-16(18)25-21(27)20-24-17-11-14(12-23-22(28)19(17)26-20)13-6-5-7-15(10-13)29-2/h3-10,14H,11-12H2,1-2H3,(H,23,28)(H,24,26)
• InChIKey: HIBXNXRLWGQALV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3-methoxyphenyl)-2-(1-methyl-1H-1,3-benzodiazol-2-yl)-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC传统名: 7-(3-methoxyphenyl)-2-(1-methyl-1,3-benzodiazol-2-yl)-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 7-(3-methoxyphenyl)-2-(1-methyl-1H-benzimidazol-2-yl)-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 8.034085
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8086848
• LogD (pH = 7.4): 2.7382684
• Log P: 2.8168483
• 摩尔折射率: 130.462 cm^3
• 极化性: 42.48384 Å^3
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.11
• LOG S: -5.53
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 3