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

• ChemBase编号: 612419
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c12c([nH]c(n1)CCCN1CCCC1)CC(c1cc(OC)ccc1)CNC2=O
• Canonical SMILES: COc1cccc(c1)C1CNC(=O)c2c(C1)[nH]c(n2)CCCN1CCCC1
• InChI: InChI=1S/C21H28N4O2/c1-27-17-7-4-6-15(12-17)16-13-18-20(21(26)22-14-16)24-19(23-18)8-5-11-25-9-2-3-10-25/h4,6-7,12,16H,2-3,5,8-11,13-14H2,1H3,(H,22,26)(H,23,24)
• InChIKey: ICJOVZLQOHEDBU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.479806
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5346963
• LogD (pH = 7.4): -0.18943419
• Log P: 1.6568669
• 摩尔折射率: 106.4529 cm^3
• 极化性: 40.423164 Å^3
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.17
• LOG S: -3.74
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 6