5-(morpholin-4-ylmethyl)-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]furan-3-carboxamide

• ChemBase编号: 626245
• 分子式: C18H19F3N2O3
• 平均质量: 368.3502696
• 单一同位素质量: 368.13477714
• SMILES: c1(C(=O)N[C@@H](C(F)(F)F)c2ccccc2)cc(oc1)CN1CCOCC1
• Canonical SMILES: O=C(c1coc(c1)CN1CCOCC1)N[C@@H](C(F)(F)F)c1ccccc1
• InChI: InChI=1S/C18H19F3N2O3/c19-18(20,21)16(13-4-2-1-3-5-13)22-17(24)14-10-15(26-12-14)11-23-6-8-25-9-7-23/h1-5,10,12,16H,6-9,11H2,(H,22,24)/t16-/m1/s1
• InChIKey: KJQPDWYSHYYLFQ-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: 5-(morpholin-4-ylmethyl)-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]furan-3-carboxamide
• IUPAC传统名: 5-(morpholin-4-ylmethyl)-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]furan-3-carboxamide
• 别名: 5-(morpholin-4-ylmethyl)-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]-3-furamide

理论计算性质

JChem

• Acid pKa: 13.881116
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2394826
• LogD (pH = 7.4): 2.5638468
• Log P: 2.5700417
• 摩尔折射率: 89.7741 cm^3
• 极化性: 33.32868 Å^3
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.54
• LOG S: -4.05
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 6