N-[(1-{[5-(methylcarbamoyl)furan-2-yl]methyl}-1,2,5,6-tetrahydropyridin-3-yl)methyl]pyrrolidine-1-carboxamide

• ChemBase编号: 784100
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: C(=O)(N1CCCC1)NCC1=CCCN(Cc2oc(C(=O)NC)cc2)C1
• Canonical SMILES: CNC(=O)c1ccc(o1)CN1CCC=C(C1)CNC(=O)N1CCCC1
• InChI: InChI=1S/C18H26N4O3/c1-19-17(23)16-7-6-15(25-16)13-21-8-4-5-14(12-21)11-20-18(24)22-9-2-3-10-22/h5-7H,2-4,8-13H2,1H3,(H,19,23)(H,20,24)
• InChIKey: AQXHYRXJJPFIDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{[5-(methylcarbamoyl)furan-2-yl]methyl}-1,2,5,6-tetrahydropyridin-3-yl)methyl]pyrrolidine-1-carboxamide
• IUPAC传统名: N-[(1-{[5-(methylcarbamoyl)furan-2-yl]methyl}-5,6-dihydro-2H-pyridin-3-yl)methyl]pyrrolidine-1-carboxamide
• 别名: N-{[1-({5-[(methylamino)carbonyl]-2-furyl}methyl)-1,2,5,6-tetrahydropyridin-3-yl]methyl}pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.740735
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.7441734
• LogD (pH = 7.4): -0.35088533
• Log P: -0.19228236
• 摩尔折射率: 97.1179 cm^3
• 极化性: 36.174248 Å^3
• 极化表面积: 77.82 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: 2
• Log P: 0.22
• LOG S: -3.22
• 极化表面积: 77.82 Å^2
• 可自由旋转的化学键: 5