3-methyl-5-(phenoxymethyl)-N-[(1S,2R)-2-[(propan-2-yl)amino]cyclobutyl]furan-2-carboxamide

• ChemBase编号: 346303
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: c1(C(=O)N[C@@H]2[C@H](NC(C)C)CC2)c(cc(o1)COc1ccccc1)C
• Canonical SMILES: CC(N[C@@H]1CC[C@@H]1NC(=O)c1oc(cc1C)COc1ccccc1)C
• InChI: InChI=1S/C20H26N2O3/c1-13(2)21-17-9-10-18(17)22-20(23)19-14(3)11-16(25-19)12-24-15-7-5-4-6-8-15/h4-8,11,13,17-18,21H,9-10,12H2,1-3H3,(H,22,23)/t17-,18+/m1/s1
• InChIKey: AEBIASUWBKKFEM-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-5-(phenoxymethyl)-N-[(1S,2R)-2-[(propan-2-yl)amino]cyclobutyl]furan-2-carboxamide
• IUPAC传统名: N-[(1S,2R)-2-(isopropylamino)cyclobutyl]-3-methyl-5-(phenoxymethyl)furan-2-carboxamide
• 别名: N-[(1S*,2R*)-2-(isopropylamino)cyclobutyl]-3-methyl-5-(phenoxymethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 14.501072
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.15443763
• LogD (pH = 7.4): 0.78610146
• Log P: 3.0423443
• 摩尔折射率: 97.1917 cm^3
• 极化性: 37.59217 Å^3
• 极化表面积: 63.5 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: 4
• 质子供体: 2
• Log P: 2.68
• LOG S: -3.99
• 极化表面积: 63.5 Å^2
• 可自由旋转的化学键: 7