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

• ChemBase编号: 548239
• 分子式: C24H29N3O5
• 平均质量: 439.50416
• 单一同位素质量: 439.21072104
• SMILES: C(C(=O)N1Cc2c(OCC1)cccc2)C1N(Cc2c(c(OC)ccc2)OC)CCNC1=O
• Canonical SMILES: COc1c(cccc1OC)CN1CCNC(=O)C1CC(=O)N1CCOc2c(C1)cccc2
• InChI: InChI=1S/C24H29N3O5/c1-30-21-9-5-7-18(23(21)31-2)16-26-11-10-25-24(29)19(26)14-22(28)27-12-13-32-20-8-4-3-6-17(20)15-27/h3-9,19H,10-16H2,1-2H3,(H,25,29)
• InChIKey: ATMXLPUTWOUTKB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.78966
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8607462
• LogD (pH = 7.4): 1.2761568
• Log P: 1.2851306
• 摩尔折射率: 119.6133 cm^3
• 极化性: 46.54751 Å^3
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.41
• LOG S: -1.03
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 4