2-(5-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-3-(phenoxymethyl)-1H-1,2,4-triazol-1-yl)acetic acid

• ChemBase编号: 425350
• 分子式: C18H24N4O4
• 平均质量: 360.40756
• 单一同位素质量: 360.17975527
• SMILES: n1(c(nc(n1)COc1ccccc1)CN1C[C@@H](O[C@@H](C1)C)C)CC(=O)O
• Canonical SMILES: OC(=O)Cn1nc(nc1CN1C[C@H](C)O[C@@H](C1)C)COc1ccccc1
• InChI: InChI=1S/C18H24N4O4/c1-13-8-21(9-14(2)26-13)10-17-19-16(20-22(17)11-18(23)24)12-25-15-6-4-3-5-7-15/h3-7,13-14H,8-12H2,1-2H3,(H,23,24)/t13-,14+
• InChIKey: LXEUZVZMRWIWFQ-OKILXGFUSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-3-(phenoxymethyl)-1H-1,2,4-triazol-1-yl)acetic acid
• IUPAC传统名: (5-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-3-(phenoxymethyl)-1,2,4-triazol-1-yl)acetic acid
• 别名: [5-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}-3-(phenoxymethyl)-1H-1,2,4-triazol-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 3.170822
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.45907432
• LogD (pH = 7.4): -1.6435766
• Log P: 0.037438348
• 摩尔折射率: 106.5884 cm^3
• 极化性: 36.98235 Å^3
• 极化表面积: 89.71 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: 1.98
• LOG S: -5.59
• 极化表面积: 89.71 Å^2
• 可自由旋转的化学键: 7