N-(2-cyano-3-methylphenyl)-3-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}benzamide

• ChemBase编号: 469787
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: N1(Cc2cc(C(=O)Nc3c(C#N)c(ccc3)C)ccc2)C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: N#Cc1c(cccc1C)NC(=O)c1cccc(c1)CN1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C22H25N3O2/c1-15-6-4-9-21(20(15)11-23)24-22(26)19-8-5-7-18(10-19)14-25-12-16(2)27-17(3)13-25/h4-10,16-17H,12-14H2,1-3H3,(H,24,26)/t16-,17+
• InChIKey: BMGBPGZLZNHEPH-CALCHBBNSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-cyano-3-methylphenyl)-3-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}benzamide
• IUPAC传统名: N-(2-cyano-3-methylphenyl)-3-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}benzamide
• 别名: N-(2-cyano-3-methylphenyl)-3-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 12.774337
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7742639
• LogD (pH = 7.4): 3.913117
• Log P: 3.9906945
• 摩尔折射率: 108.8091 cm^3
• 极化性: 40.912426 Å^3
• 极化表面积: 65.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.4
• LOG S: -5.02
• 极化表面积: 65.36 Å^2
• 可自由旋转的化学键: 4