1-(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethan-1-one

• ChemBase编号: 499737
• 分子式: C22H24N2O2
• 平均质量: 348.43816
• 单一同位素质量: 348.18377802
• SMILES: N1(C(=O)CN2Cc3c(OCC2)cccc3)CC=C(CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCC(=CC1)c1ccccc1)CN1CCOc2c(C1)cccc2
• InChI: InChI=1S/C22H24N2O2/c25-22(17-23-14-15-26-21-9-5-4-8-20(21)16-23)24-12-10-19(11-13-24)18-6-2-1-3-7-18/h1-10H,11-17H2
• InChIKey: MYPXVCABRWKQTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethan-1-one
• IUPAC传统名: 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone
• 别名: 4-[2-oxo-2-(4-phenyl-3,6-dihydropyridin-1(2H)-yl)ethyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6841985
• LogD (pH = 7.4): 2.7926881
• Log P: 2.8640897
• 摩尔折射率: 104.2767 cm^3
• 极化性: 40.136703 Å^3
• 极化表面积: 32.78 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: 3.68
• LOG S: -4.88
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3