N-(2-{4-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-1H-1,2,3-triazol-1-yl}ethyl)-2-(4-methylphenoxy)acetamide

• ChemBase编号: 501853
• 分子式: C20H27N5O4
• 平均质量: 401.45948
• 单一同位素质量: 401.20630437
• SMILES: c1(nnn(c1)CCNC(=O)COc1ccc(cc1)C)C(=O)N1C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: O=C(COc1ccc(cc1)C)NCCn1nnc(c1)C(=O)N1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C20H27N5O4/c1-14-4-6-17(7-5-14)28-13-19(26)21-8-9-25-12-18(22-23-25)20(27)24-10-15(2)29-16(3)11-24/h4-7,12,15-16H,8-11,13H2,1-3H3,(H,21,26)/t15-,16+
• InChIKey: AKXVULXCMVJYCW-IYBDPMFKSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{4-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-1H-1,2,3-triazol-1-yl}ethyl)-2-(4-methylphenoxy)acetamide
• IUPAC传统名: N-(2-{4-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-1,2,3-triazol-1-yl}ethyl)-2-(4-methylphenoxy)acetamide
• 别名: N-[2-(4-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]carbonyl}-1H-1,2,3-triazol-1-yl)ethyl]-2-(4-methylphenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 14.558199
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.37091
• LogD (pH = 7.4): 1.3709102
• Log P: 1.3709102
• 摩尔折射率: 118.1272 cm^3
• 极化性: 40.793518 Å^3
• 极化表面积: 98.58 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: 7
• 质子供体: 1
• Log P: 2.03
• LOG S: -4.05
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 7