2-[1-(1H-imidazol-1-ylmethyl)cyclopropyl]-7-(2-methoxyphenyl)-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase编号: 759340
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c12nc(C3(CC3)Cn3cncc3)[nH]c1CC(c1c(OC)cccc1)CNC2=O
• Canonical SMILES: COc1ccccc1C1CNC(=O)c2c(C1)[nH]c(n2)C1(CC1)Cn1cncc1
• InChI: InChI=1S/C21H23N5O2/c1-28-17-5-3-2-4-15(17)14-10-16-18(19(27)23-11-14)25-20(24-16)21(6-7-21)12-26-9-8-22-13-26/h2-5,8-9,13-14H,6-7,10-12H2,1H3,(H,23,27)(H,24,25)
• InChIKey: NGFCYBNQYGGUHL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.082124
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1278687
• LogD (pH = 7.4): 1.6111435
• Log P: 1.6797318
• 摩尔折射率: 105.3516 cm^3
• 极化性: 39.713573 Å^3
• 极化表面积: 84.83 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: 0.99
• LOG S: -2.8
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 5