4-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-1-phenylpiperazin-2-one

• ChemBase编号: 416297
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: N1(C(=O)CN(Cc2c(cc3c(c2)OCCCO3)OC)CC1)c1ccccc1
• Canonical SMILES: COc1cc2OCCCOc2cc1CN1CCN(C(=O)C1)c1ccccc1
• InChI: InChI=1S/C21H24N2O4/c1-25-18-13-20-19(26-10-5-11-27-20)12-16(18)14-22-8-9-23(21(24)15-22)17-6-3-2-4-7-17/h2-4,6-7,12-13H,5,8-11,14-15H2,1H3
• InChIKey: DVCRKFCTYMUPHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-1-phenylpiperazin-2-one
• IUPAC传统名: 4-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-1-phenylpiperazin-2-one
• 别名: 4-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-1-phenyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 17.532814
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7925458
• LogD (pH = 7.4): 1.9327742
• Log P: 1.9348899
• 摩尔折射率: 102.3955 cm^3
• 极化性: 39.78909 Å^3
• 极化表面积: 51.24 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: 0
• Log P: 2.53
• LOG S: -4.05
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 4