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

• ChemBase编号: 577366
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: C(C(=O)N1Cc2c(OCC1)cccc2)C1N(CC(C)(C)C)CCNC1=O
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCOc2c(C1)cccc2)CC(C)(C)C
• InChI: InChI=1S/C20H29N3O3/c1-20(2,3)14-23-9-8-21-19(25)16(23)12-18(24)22-10-11-26-17-7-5-4-6-15(17)13-22/h4-7,16H,8-14H2,1-3H3,(H,21,25)
• InChIKey: UMSLUGNHEBINRD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.160124
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.18327537
• LogD (pH = 7.4): 1.2938973
• Log P: 1.498304
• 摩尔折射率: 100.2166 cm^3
• 极化性: 39.272198 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 2.95
• LOG S: -1.01
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4