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

• ChemBase编号: 788937
• 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)c1ncccc1
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)N1CC(C1)c1ccccn1
• InChI: InChI=1S/C19H20N2O2/c22-19(21-12-16(13-21)17-6-3-4-9-20-17)15-8-10-23-18-7-2-1-5-14(18)11-15/h1-7,9,15-16H,8,10-13H2
• InChIKey: OVHZVCTXZXAYES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)azetidin-3-yl]pyridine
• IUPAC传统名: 2-[1-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)azetidin-3-yl]pyridine
• 别名: 2-[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): 2.1808574
• LogD (pH = 7.4): 2.2133996
• Log P: 2.213832
• 摩尔折射率: 87.6091 cm^3
• 极化性: 34.17945 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