3-[1-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)azetidin-3-yl]pyridine

• ChemBase编号: 361421
• 分子式: C19H20N2O2
• 平均质量: 308.3743
• 单一同位素质量: 308.15247789
• SMILES: N1(C(=O)C2Cc3c(OCC2)cccc3)CC(C1)c1cnccc1
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)N1CC(C1)c1cccnc1
• InChI: InChI=1S/C19H20N2O2/c22-19(21-12-17(13-21)16-5-3-8-20-11-16)15-7-9-23-18-6-2-1-4-14(18)10-15/h1-6,8,11,15,17H,7,9-10,12-13H2
• InChIKey: RAZLDMRHRSBZMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)azetidin-3-yl]pyridine
• IUPAC传统名: 3-[1-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)azetidin-3-yl]pyridine
• 别名: 3-[1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylcarbonyl)azetidin-3-yl]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8070215
• LogD (pH = 7.4): 1.8904402
• Log P: 1.8916444
• 摩尔折射率: 88.1392 cm^3
• 极化性: 34.178833 Å^3
• 极化表面积: 42.43 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: 0
• Log P: 2.14
• LOG S: -1.98
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 2