2-{1-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide

• ChemBase编号: 772383
• 分子式: C18H25N3O5
• 平均质量: 363.4082
• 单一同位素质量: 363.17942092
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC)Cc1c(cc2c(c1)OCCCO2)OC
• Canonical SMILES: CNC(=O)CC1C(=O)NCCN1Cc1cc2OCCCOc2cc1OC
• InChI: InChI=1S/C18H25N3O5/c1-19-17(22)9-13-18(23)20-4-5-21(13)11-12-8-15-16(10-14(12)24-2)26-7-3-6-25-15/h8,10,13H,3-7,9,11H2,1-2H3,(H,19,22)(H,20,23)
• InChIKey: JPZJKGKYYHQWMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide
• IUPAC传统名: 2-{1-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide
• 别名: 2-{1-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 13.52476
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.8626674
• LogD (pH = 7.4): -0.607513
• Log P: -0.6030588
• 摩尔折射率: 94.9694 cm^3
• 极化性: 36.999348 Å^3
• 极化表面积: 89.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.78
• LOG S: -2.49
• 极化表面积: 89.13 Å^2
• 可自由旋转的化学键: 5