5-(3-methoxyphenyl)-N-{[1-(morpholin-4-ylmethyl)cyclopropyl]methyl}furan-2-carboxamide

• ChemBase编号: 555350
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: o1c(C(=O)NCC2(CC2)CN2CCOCC2)ccc1c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1ccc(o1)C(=O)NCC1(CC1)CN1CCOCC1
• InChI: InChI=1S/C21H26N2O4/c1-25-17-4-2-3-16(13-17)18-5-6-19(27-18)20(24)22-14-21(7-8-21)15-23-9-11-26-12-10-23/h2-6,13H,7-12,14-15H2,1H3,(H,22,24)
• InChIKey: HIGGEBVTMVOGHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-methoxyphenyl)-N-{[1-(morpholin-4-ylmethyl)cyclopropyl]methyl}furan-2-carboxamide
• IUPAC传统名: 5-(3-methoxyphenyl)-N-{[1-(morpholin-4-ylmethyl)cyclopropyl]methyl}furan-2-carboxamide
• 别名: 5-(3-methoxyphenyl)-N-{[1-(morpholin-4-ylmethyl)cyclopropyl]methyl}-2-furamide

理论计算性质

JChem

• Acid pKa: 14.535102
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.47435635
• LogD (pH = 7.4): 1.7667494
• Log P: 1.8854171
• 摩尔折射率: 102.817 cm^3
• 极化性: 40.836376 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: 1.91
• LOG S: -3.53
• 极化表面积: 63.94 Å^2
• 可自由旋转的化学键: 7