4-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-1-methylpiperazine-2-carboxylic acid

• ChemBase编号: 725424
• 分子式: C17H24N2O5
• 平均质量: 336.38286
• 单一同位素质量: 336.16852188
• SMILES: C1(N(CCN(C1)Cc1c(cc2c(c1)OCCCO2)OC)C)C(=O)O
• Canonical SMILES: COc1cc2OCCCOc2cc1CN1CCN(C(C1)C(=O)O)C
• InChI: InChI=1S/C17H24N2O5/c1-18-4-5-19(11-13(18)17(20)21)10-12-8-15-16(9-14(12)22-2)24-7-3-6-23-15/h8-9,13H,3-7,10-11H2,1-2H3,(H,20,21)
• InChIKey: ROHDCTWBOSWMQF-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-methylpiperazine-2-carboxylic acid
• IUPAC传统名: 4-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-1-methylpiperazine-2-carboxylic acid
• 别名: 4-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-1-methylpiperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 0.20233035
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.8621731
• LogD (pH = 7.4): -1.8859947
• Log P: -1.8626424
• 摩尔折射率: 88.7667 cm^3
• 极化性: 34.756832 Å^3
• 极化表面积: 71.47 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: 7
• 质子供体: 1
• Log P: 0.59
• LOG S: -4.23
• 极化表面积: 71.47 Å^2
• 可自由旋转的化学键: 4