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

• ChemBase编号: 682072
• 分子式: C14H22N4O2
• 平均质量: 278.35008
• 单一同位素质量: 278.17427596
• SMILES: c12nc([nH]c1CCCNC2=O)C1CN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(C1)c1nc2c([nH]1)CCCNC2=O
• InChI: InChI=1S/C14H22N4O2/c1-20-8-7-18-6-4-10(9-18)13-16-11-3-2-5-15-14(19)12(11)17-13/h10H,2-9H2,1H3,(H,15,19)(H,16,17)
• InChIKey: WSSLMTXRAOEMII-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.669412
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.0379267
• LogD (pH = 7.4): -1.2855604
• Log P: -0.33628872
• 摩尔折射率: 77.0135 cm^3
• 极化性: 29.108593 Å^3
• 极化表面积: 70.25 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: 4
• 质子供体: 2
• Log P: -0.18
• LOG S: -2.39
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 4