N-(4-{2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]acetamido}-2-methoxyphenyl)-3-methylbutanamide

• ChemBase编号: 406414
• 分子式: C20H31N3O4
• 平均质量: 377.47784
• 单一同位素质量: 377.23145649
• SMILES: N1(CC(=O)Nc2cc(c(NC(=O)CC(C)C)cc2)OC)C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: COc1cc(ccc1NC(=O)CC(C)C)NC(=O)CN1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C20H31N3O4/c1-13(2)8-19(24)22-17-7-6-16(9-18(17)26-5)21-20(25)12-23-10-14(3)27-15(4)11-23/h6-7,9,13-15H,8,10-12H2,1-5H3,(H,21,25)(H,22,24)/t14-,15+
• InChIKey: VFQHZEWKGFPXBM-GASCZTMLSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]acetamido}-2-methoxyphenyl)-3-methylbutanamide
• IUPAC传统名: N-(4-{2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]acetamido}-2-methoxyphenyl)-3-methylbutanamide
• 别名: N-[4-({[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]acetyl}amino)-2-methoxyphenyl]-3-methylbutanamide

理论计算性质

JChem

• Acid pKa: 12.482636
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8685445
• LogD (pH = 7.4): 2.222239
• Log P: 2.229267
• 摩尔折射率: 107.3648 cm^3
• 极化性: 40.681534 Å^3
• 极化表面积: 79.9 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: 2.34
• LOG S: -3.95
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 7