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

• ChemBase编号: 540369
• 分子式: C29H33N3O4
• 平均质量: 487.59002
• 单一同位素质量: 487.24710655
• SMILES: N1(C(=O)c2cc(NC(=O)C)cc(c2)CNCc2cc(Oc3ccccc3)ccc2)C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: CC(=O)Nc1cc(CNCc2cccc(c2)Oc2ccccc2)cc(c1)C(=O)N1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C29H33N3O4/c1-20-18-32(19-21(2)35-20)29(34)25-12-24(13-26(15-25)31-22(3)33)17-30-16-23-8-7-11-28(14-23)36-27-9-5-4-6-10-27/h4-15,20-21,30H,16-19H2,1-3H3,(H,31,33)/t20-,21+
• InChIKey: KSQGTMJWZAXQMZ-OYRHEFFESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.915265
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4991654
• LogD (pH = 7.4): 3.2305124
• Log P: 3.9067073
• 摩尔折射率: 141.8063 cm^3
• 极化性: 54.175194 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.92
• LOG S: -5.83
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 8