7,7-dimethyl-2-[1-(phenoxymethyl)cyclopropyl]-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase编号: 471043
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: c12nc(C3(CC3)COc3ccccc3)[nH]c1CC(CNC2=O)(C)C
• Canonical SMILES: O=C1NCC(Cc2c1nc([nH]2)C1(CC1)COc1ccccc1)(C)C
• InChI: InChI=1S/C19H23N3O2/c1-18(2)10-14-15(16(23)20-11-18)22-17(21-14)19(8-9-19)12-24-13-6-4-3-5-7-13/h3-7H,8-12H2,1-2H3,(H,20,23)(H,21,22)
• InChIKey: BUQHYQWZXDDGFT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.374274
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8150804
• LogD (pH = 7.4): 2.8146582
• Log P: 2.8187227
• 摩尔折射率: 91.8032 cm^3
• 极化性: 35.2925 Å^3
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.03
• LOG S: -4.16
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 4