3-[2-oxo-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]-4-(pyridin-3-ylmethyl)piperazin-2-one

• ChemBase编号: 318757
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: C(C(=O)N1Cc2c(OCC1)cccc2)C1N(Cc2cnccc2)CCNC1=O
• Canonical SMILES: O=C(N1CCOc2c(C1)cccc2)CC1C(=O)NCCN1Cc1cccnc1
• InChI: InChI=1S/C21H24N4O3/c26-20(25-10-11-28-19-6-2-1-5-17(19)15-25)12-18-21(27)23-8-9-24(18)14-16-4-3-7-22-13-16/h1-7,13,18H,8-12,14-15H2,(H,23,27)
• InChIKey: MDHDCPPHDPASME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-oxo-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]-4-(pyridin-3-ylmethyl)piperazin-2-one
• IUPAC传统名: 3-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-oxoethyl]-4-(pyridin-3-ylmethyl)piperazin-2-one
• 别名: 3-[2-(2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-2-oxoethyl]-4-(3-pyridinylmethyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.768689
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.1736733
• LogD (pH = 7.4): 0.36888322
• Log P: 0.38280073
• 摩尔折射率: 104.53 cm^3
• 极化性: 40.60231 Å^3
• 极化表面积: 74.77 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: 1
• Log P: 1.26
• LOG S: -0.91
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 4