N-{3-[({[5-(3-chlorophenyl)furan-2-yl]methyl}amino)methyl]-5-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]phenyl}acetamide

• ChemBase编号: 563550
• 分子式: C27H30ClN3O4
• 平均质量: 495.9978
• 单一同位素质量: 495.19248414
• SMILES: N1(C(=O)c2cc(NC(=O)C)cc(c2)CNCc2oc(cc2)c2cc(Cl)ccc2)C[C@H](O[C@H](C1)C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C(=O)c1cc(CNCc2ccc(o2)c2cccc(c2)Cl)cc(c1)NC(=O)C
• InChI: InChI=1S/C27H30ClN3O4/c1-17-15-31(16-18(2)34-17)27(33)22-9-20(10-24(12-22)30-19(3)32)13-29-14-25-7-8-26(35-25)21-5-4-6-23(28)11-21/h4-12,17-18,29H,13-16H2,1-3H3,(H,30,32)/t17-,18+
• InChIKey: MNXYTXNZGFMZER-HDICACEKSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[({[5-(3-chlorophenyl)furan-2-yl]methyl}amino)methyl]-5-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]phenyl}acetamide
• IUPAC传统名: N-{3-[({[5-(3-chlorophenyl)furan-2-yl]methyl}amino)methyl]-5-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]phenyl}acetamide
• 别名: N-(3-[({[5-(3-chlorophenyl)-2-furyl]methyl}amino)methyl]-5-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]carbonyl}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.915263
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9733363
• LogD (pH = 7.4): 3.4382062
• Log P: 3.637938
• 摩尔折射率: 137.7749 cm^3
• 极化性: 53.527534 Å^3
• 极化表面积: 83.81 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: 5
• 质子供体: 2
• Log P: 3.81
• LOG S: -6.97
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 7