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

• ChemBase编号: 772068
• 分子式: C18H20FN3O2
• 平均质量: 329.3687032
• 单一同位素质量: 329.15395512
• SMILES: c12nc([nH]c1CCCNC2=O)C1(c2cc(F)ccc2)CCOCC1
• Canonical SMILES: Fc1cccc(c1)C1(CCOCC1)c1nc2c([nH]1)CCCNC2=O
• InChI: InChI=1S/C18H20FN3O2/c19-13-4-1-3-12(11-13)18(6-9-24-10-7-18)17-21-14-5-2-8-20-16(23)15(14)22-17/h1,3-4,11H,2,5-10H2,(H,20,23)(H,21,22)
• InChIKey: INHZBUKIZPPWOD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.292318
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9370286
• LogD (pH = 7.4): 1.9351983
• Log P: 1.9400841
• 摩尔折射率: 99.0562 cm^3
• 极化性: 33.164673 Å^3
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.69
• LOG S: -3.05
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 2