2-{2-[(furan-2-ylmethyl)sulfanyl]ethyl}-7,7-dimethyl-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase编号: 345756
• 分子式: C16H21N3O2S
• 平均质量: 319.42184
• 单一同位素质量: 319.13544793
• SMILES: c12c([nH]c(n1)CCSCc1occc1)CC(CNC2=O)(C)C
• Canonical SMILES: O=C1NCC(Cc2c1nc([nH]2)CCSCc1ccco1)(C)C
• InChI: InChI=1S/C16H21N3O2S/c1-16(2)8-12-14(15(20)17-10-16)19-13(18-12)5-7-22-9-11-4-3-6-21-11/h3-4,6H,5,7-10H2,1-2H3,(H,17,20)(H,18,19)
• InChIKey: UMXGQYVLVFWCGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(furan-2-ylmethyl)sulfanyl]ethyl}-7,7-dimethyl-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC传统名: 2-{2-[(furan-2-ylmethyl)sulfanyl]ethyl}-7,7-dimethyl-1H,5H,6H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 2-{2-[(2-furylmethyl)thio]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: 9.858
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.0027237
• LogD (pH = 7.4): 2.0112576
• Log P: 2.0127094
• 摩尔折射率: 88.1563 cm^3
• 极化性: 33.446712 Å^3
• 极化表面积: 70.92 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: 3
• 质子供体: 2
• Log P: 2.56
• LOG S: -3.71
• 极化表面积: 70.92 Å^2
• 可自由旋转的化学键: 5