5-[(4-methylpiperazin-1-yl)methyl]-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)furan-2-carboxamide

• ChemBase编号: 568741
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: c1(oc(cc1)CN1CCN(CC1)C)C(=O)NCc1cc2c(cc1)CCCC2
• Canonical SMILES: CN1CCN(CC1)Cc1ccc(o1)C(=O)NCc1ccc2c(c1)CCCC2
• InChI: InChI=1S/C22H29N3O2/c1-24-10-12-25(13-11-24)16-20-8-9-21(27-20)22(26)23-15-17-6-7-18-4-2-3-5-19(18)14-17/h6-9,14H,2-5,10-13,15-16H2,1H3,(H,23,26)
• InChIKey: MNJINRQMWLLBPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-methylpiperazin-1-yl)methyl]-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)furan-2-carboxamide
• IUPAC传统名: 5-[(4-methylpiperazin-1-yl)methyl]-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)furan-2-carboxamide
• 别名: 5-[(4-methylpiperazin-1-yl)methyl]-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.901223
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.79819685
• LogD (pH = 7.4): 2.507531
• Log P: 2.9930537
• 摩尔折射率: 108.9891 cm^3
• 极化性: 41.316303 Å^3
• 极化表面积: 48.72 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: 4
• 质子供体: 1
• Log P: 2.59
• LOG S: -4.09
• 极化表面积: 48.72 Å^2
• 可自由旋转的化学键: 5