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

• ChemBase编号: 697771
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: c12nc([nH]c1CC(CNC2=O)(C)C)C1c2c(CCO1)cccc2
• Canonical SMILES: O=C1NCC(Cc2c1nc([nH]2)C1OCCc2c1cccc2)(C)C
• InChI: InChI=1S/C18H21N3O2/c1-18(2)9-13-14(17(22)19-10-18)21-16(20-13)15-12-6-4-3-5-11(12)7-8-23-15/h3-6,15H,7-10H2,1-2H3,(H,19,22)(H,20,21)
• InChIKey: UTCNPZRIBPIRSB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.3016815
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2308505
• LogD (pH = 7.4): 2.1870387
• Log P: 2.231728
• 摩尔折射率: 87.9893 cm^3
• 极化性: 33.45835 Å^3
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.84
• LOG S: -3.04
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 1