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

• ChemBase编号: 841929
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: c12c([nH]c(n1)CCc1ccc(cc1)OC)CC(CNC2=O)(C)C
• Canonical SMILES: COc1ccc(cc1)CCc1[nH]c2c(n1)C(=O)NCC(C2)(C)C
• InChI: InChI=1S/C18H23N3O2/c1-18(2)10-14-16(17(22)19-11-18)21-15(20-14)9-6-12-4-7-13(23-3)8-5-12/h4-5,7-8H,6,9-11H2,1-3H3,(H,19,22)(H,20,21)
• InChIKey: RREZTMRPKLMRFX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.951909
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.538474
• LogD (pH = 7.4): 2.5495446
• Log P: 2.5507689
• 摩尔折射率: 89.6545 cm^3
• 极化性: 34.10167 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: 2.94
• LOG S: -4.0
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 4