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

• ChemBase编号: 864893
• 分子式: C26H27N3O3
• 平均质量: 429.51088
• 单一同位素质量: 429.20524174
• SMILES: C(C(=O)N1Cc2c(OCC1)cccc2)C1N(Cc2c3c(ccc2)cccc3)CCNC1=O
• Canonical SMILES: O=C(N1CCOc2c(C1)cccc2)CC1C(=O)NCCN1Cc1cccc2c1cccc2
• InChI: InChI=1S/C26H27N3O3/c30-25(29-14-15-32-24-11-4-2-7-21(24)18-29)16-23-26(31)27-12-13-28(23)17-20-9-5-8-19-6-1-3-10-22(19)20/h1-11,23H,12-18H2,(H,27,31)
• InChIKey: JASXHPZQPWMPSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(naphthalen-1-ylmethyl)-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-(naphthalen-1-ylmethyl)piperazin-2-one
• 别名: 3-[2-(2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-2-oxoethyl]-4-(1-naphthylmethyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.155295
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0164858
• LogD (pH = 7.4): 2.4243412
• Log P: 2.5899498
• 摩尔折射率: 123.1371 cm^3
• 极化性: 49.01172 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: 3.93
• LOG S: -2.2
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4