1-[2-(morpholin-4-yl)ethyl]-5-(2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl)piperidin-2-one

• ChemBase编号: 436679
• 分子式: C21H29N3O4
• 平均质量: 387.47266
• 单一同位素质量: 387.21580642
• SMILES: N1(C(=O)C2CN(C(=O)CC2)CCN2CCOCC2)Cc2c(OCC1)cccc2
• Canonical SMILES: O=C1CCC(CN1CCN1CCOCC1)C(=O)N1CCOc2c(C1)cccc2
• InChI: InChI=1S/C21H29N3O4/c25-20-6-5-18(16-23(20)8-7-22-9-12-27-13-10-22)21(26)24-11-14-28-19-4-2-1-3-17(19)15-24/h1-4,18H,5-16H2
• InChIKey: OMVYUBHRBVIAOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(morpholin-4-yl)ethyl]-5-(2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl)piperidin-2-one
• IUPAC传统名: 5-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)-1-[2-(morpholin-4-yl)ethyl]piperidin-2-one
• 别名: 5-(2,3-dihydro-1,4-benzoxazepin-4(5H)-ylcarbonyl)-1-[2-(4-morpholinyl)ethyl]-2-piperidinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.57673734
• LogD (pH = 7.4): 0.26847005
• Log P: 0.3031179
• 摩尔折射率: 105.6575 cm^3
• 极化性: 41.094715 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.13
• LOG S: 0.41
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 4