3-[1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)azetidin-3-yl]pyridine

• ChemBase编号: 675035
• 分子式: C19H22N2O
• 平均质量: 294.39078
• 单一同位素质量: 294.17321333
• SMILES: N1(CC(C1)c1cnccc1)CC1Cc2c(OCC1)cccc2
• Canonical SMILES: c1ccc(cn1)C1CN(C1)CC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C19H22N2O/c1-2-6-19-16(4-1)10-15(7-9-22-19)12-21-13-18(14-21)17-5-3-8-20-11-17/h1-6,8,11,15,18H,7,9-10,12-14H2
• InChIKey: NEOSKGUQXMQHJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)azetidin-3-yl]pyridine
• IUPAC传统名: 3-[1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)azetidin-3-yl]pyridine
• 别名: 3-[1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)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): -0.4100815
• LogD (pH = 7.4): 1.2893239
• Log P: 2.665531
• 摩尔折射率: 88.4108 cm^3
• 极化性: 34.366386 Å^3
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.08
• LOG S: -1.67
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 3