3-butyl-4-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1-methylpiperazin-2-one

• ChemBase编号: 713790
• 分子式: C19H28N2O4
• 平均质量: 348.43662
• 单一同位素质量: 348.20490739
• SMILES: C1(=O)C(N(Cc2c(cc3c(c2)OCCO3)OC)CCN1C)CCCC
• Canonical SMILES: COc1cc2OCCOc2cc1CN1CCN(C(=O)C1CCCC)C
• InChI: InChI=1S/C19H28N2O4/c1-4-5-6-15-19(22)20(2)7-8-21(15)13-14-11-17-18(12-16(14)23-3)25-10-9-24-17/h11-12,15H,4-10,13H2,1-3H3
• InChIKey: MWKYKDPVXPJTQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-butyl-4-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1-methylpiperazin-2-one
• IUPAC传统名: 3-butyl-4-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1-methylpiperazin-2-one
• 别名: 3-butyl-4-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1-methyl-2-piperazinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5644951
• LogD (pH = 7.4): 2.1797297
• Log P: 2.1973958
• 摩尔折射率: 95.9724 cm^3
• 极化性: 37.58028 Å^3
• 极化表面积: 51.24 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: 5
• 质子供体: 0
• Log P: 2.43
• LOG S: -3.82
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 6