N-[cyclopropyl(4-methoxyphenyl)methyl]-5-(morpholin-4-ylmethyl)furan-3-carboxamide

• ChemBase编号: 601039
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: c1(C(=O)NC(C2CC2)c2ccc(cc2)OC)cc(oc1)CN1CCOCC1
• Canonical SMILES: COc1ccc(cc1)C(C1CC1)NC(=O)c1coc(c1)CN1CCOCC1
• InChI: InChI=1S/C21H26N2O4/c1-25-18-6-4-16(5-7-18)20(15-2-3-15)22-21(24)17-12-19(27-14-17)13-23-8-10-26-11-9-23/h4-7,12,14-15,20H,2-3,8-11,13H2,1H3,(H,22,24)
• InChIKey: SXUWQBLVAXIGLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclopropyl(4-methoxyphenyl)methyl]-5-(morpholin-4-ylmethyl)furan-3-carboxamide
• IUPAC传统名: N-[cyclopropyl(4-methoxyphenyl)methyl]-5-(morpholin-4-ylmethyl)furan-3-carboxamide
• 别名: N-[cyclopropyl(4-methoxyphenyl)methyl]-5-(4-morpholinylmethyl)-3-furamide

理论计算性质

JChem

• Acid pKa: 14.021754
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9070135
• LogD (pH = 7.4): 2.2316492
• Log P: 2.2378514
• 摩尔折射率: 102.7292 cm^3
• 极化性: 39.480125 Å^3
• 极化表面积: 63.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.9
• LOG S: -3.52
• 极化表面积: 63.94 Å^2
• 可自由旋转的化学键: 7