3-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-N-(1-ethyl-1H-1,2,3-triazol-4-yl)benzamide

• ChemBase编号: 781113
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: c1(nnn(c1)CC)NC(=O)c1cc(CN2C[C@@H](O[C@@H](C2)C)C)ccc1
• Canonical SMILES: CCn1nnc(c1)NC(=O)c1cccc(c1)CN1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C18H25N5O2/c1-4-23-12-17(20-21-23)19-18(24)16-7-5-6-15(8-16)11-22-9-13(2)25-14(3)10-22/h5-8,12-14H,4,9-11H2,1-3H3,(H,19,24)/t13-,14+
• InChIKey: DOKAKSHXOSXLRQ-OKILXGFUSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-N-(1-ethyl-1H-1,2,3-triazol-4-yl)benzamide
• IUPAC传统名: 3-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-N-(1-ethyl-1,2,3-triazol-4-yl)benzamide
• 别名: 3-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}-N-(1-ethyl-1H-1,2,3-triazol-4-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.951256
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4059391
• LogD (pH = 7.4): 2.5423646
• Log P: 2.6194267
• 摩尔折射率: 110.3688 cm^3
• 极化性: 36.859756 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.49
• LOG S: -2.12
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5