N-cyclopropyl-N-[(4-ethoxyphenyl)methyl]-5-[(4-methylpiperazin-1-yl)methyl]furan-2-carboxamide

• ChemBase编号: 364721
• 分子式: C23H31N3O3
• 平均质量: 397.51054
• 单一同位素质量: 397.23654187
• SMILES: C(=O)(c1oc(cc1)CN1CCN(CC1)C)N(C1CC1)Cc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)CN(C(=O)c1ccc(o1)CN1CCN(CC1)C)C1CC1
• InChI: InChI=1S/C23H31N3O3/c1-3-28-20-8-4-18(5-9-20)16-26(19-6-7-19)23(27)22-11-10-21(29-22)17-25-14-12-24(2)13-15-25/h4-5,8-11,19H,3,6-7,12-17H2,1-2H3
• InChIKey: VSNVLCXYZHFKDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-[(4-ethoxyphenyl)methyl]-5-[(4-methylpiperazin-1-yl)methyl]furan-2-carboxamide
• IUPAC传统名: N-cyclopropyl-N-[(4-ethoxyphenyl)methyl]-5-[(4-methylpiperazin-1-yl)methyl]furan-2-carboxamide
• 别名: N-cyclopropyl-N-(4-ethoxybenzyl)-5-[(4-methylpiperazin-1-yl)methyl]-2-furamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.23550327
• LogD (pH = 7.4): 1.9444957
• Log P: 2.4291768
• 摩尔折射率: 114.8266 cm^3
• 极化性: 43.989227 Å^3
• 极化表面积: 49.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.96
• LOG S: -4.63
• 极化表面积: 49.16 Å^2
• 可自由旋转的化学键: 8