3-(5-methylfuran-2-yl)-N-{[1-(morpholin-4-yl)cyclopentyl]methyl}benzamide

• ChemBase编号: 554744
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: c1(oc(cc1)C)c1cc(C(=O)NCC2(N3CCOCC3)CCCC2)ccc1
• Canonical SMILES: Cc1ccc(o1)c1cccc(c1)C(=O)NCC1(CCCC1)N1CCOCC1
• InChI: InChI=1S/C22H28N2O3/c1-17-7-8-20(27-17)18-5-4-6-19(15-18)21(25)23-16-22(9-2-3-10-22)24-11-13-26-14-12-24/h4-8,15H,2-3,9-14,16H2,1H3,(H,23,25)
• InChIKey: YPTSAOKHVUMMGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-methylfuran-2-yl)-N-{[1-(morpholin-4-yl)cyclopentyl]methyl}benzamide
• IUPAC传统名: 3-(5-methylfuran-2-yl)-N-{[1-(morpholin-4-yl)cyclopentyl]methyl}benzamide
• 别名: 3-(5-methyl-2-furyl)-N-[(1-morpholin-4-ylcyclopentyl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.867641
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5191482
• LogD (pH = 7.4): 2.88628
• Log P: 3.03321
• 摩尔折射率: 106.1063 cm^3
• 极化性: 41.920105 Å^3
• 极化表面积: 54.71 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: 3.08
• LOG S: -4.52
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 5