N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-5-[(4-methylpiperazin-1-yl)methyl]furan-2-carboxamide

• ChemBase编号: 674749
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1(oc(cc1)CN1CCN(CC1)C)C(=O)NCC1Cc2c(OC1)cccc2
• Canonical SMILES: CN1CCN(CC1)Cc1ccc(o1)C(=O)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C21H27N3O3/c1-23-8-10-24(11-9-23)14-18-6-7-20(27-18)21(25)22-13-16-12-17-4-2-3-5-19(17)26-15-16/h2-7,16H,8-15H2,1H3,(H,22,25)
• InChIKey: UUQLLHSWICYPSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-5-[(4-methylpiperazin-1-yl)methyl]furan-2-carboxamide
• IUPAC传统名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-5-[(4-methylpiperazin-1-yl)methyl]furan-2-carboxamide
• 别名: N-(3,4-dihydro-2H-chromen-3-ylmethyl)-5-[(4-methylpiperazin-1-yl)methyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 13.911529
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5902567
• LogD (pH = 7.4): 1.119131
• Log P: 1.604786
• 摩尔折射率: 105.3663 cm^3
• 极化性: 40.310375 Å^3
• 极化表面积: 57.95 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: 5
• 质子供体: 1
• Log P: 1.17
• LOG S: -2.89
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 5