N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-5-(morpholin-4-ylmethyl)furan-3-carboxamide

• ChemBase编号: 499353
• 分子式: C19H25N3O5
• 平均质量: 375.4189
• 单一同位素质量: 375.17942092
• SMILES: c1(C(=O)N[C@@H]2[C@H](Cc3onc(c3)C)COC2)cc(oc1)CN1CCOCC1
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1NC(=O)c1coc(c1)CN1CCOCC1
• InChI: InChI=1S/C19H25N3O5/c1-13-6-16(27-21-13)7-14-10-25-12-18(14)20-19(23)15-8-17(26-11-15)9-22-2-4-24-5-3-22/h6,8,11,14,18H,2-5,7,9-10,12H2,1H3,(H,20,23)/t14-,18+/m1/s1
• InChIKey: ZMMXCAUOUCRRHD-KDOFPFPSSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-5-(morpholin-4-ylmethyl)furan-3-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-5-(morpholin-4-ylmethyl)furan-3-carboxamide
• 别名: N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}-5-(morpholin-4-ylmethyl)-3-furamide

理论计算性质

JChem

• Acid pKa: 13.999227
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.28130162
• LogD (pH = 7.4): 0.04343218
• Log P: 0.049636923
• 摩尔折射率: 98.8287 cm^3
• 极化性: 37.33157 Å^3
• 极化表面积: 89.97 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: 7
• 质子供体: 1
• Log P: -0.61
• LOG S: -2.73
• 极化表面积: 89.97 Å^2
• 可自由旋转的化学键: 6