N-[(2S,4R,6S)-2-{3-[(diethylamino)methyl]-4-methoxyphenyl}-6-ethyloxan-4-yl]acetamide

• ChemBase编号: 644953
• 分子式: C21H34N2O3
• 平均质量: 362.50626
• 单一同位素质量: 362.25694296
• SMILES: c1(cc([C@H]2O[C@H](C[C@H](C2)NC(=O)C)CC)ccc1OC)CN(CC)CC
• Canonical SMILES: CC[C@H]1C[C@@H](NC(=O)C)C[C@H](O1)c1ccc(c(c1)CN(CC)CC)OC
• InChI: InChI=1S/C21H34N2O3/c1-6-19-12-18(22-15(4)24)13-21(26-19)16-9-10-20(25-5)17(11-16)14-23(7-2)8-3/h9-11,18-19,21H,6-8,12-14H2,1-5H3,(H,22,24)/t18-,19+,21+/m1/s1
• InChIKey: KPBZYCFVQYFOOV-DYXWJJEUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S,4R,6S)-2-{3-[(diethylamino)methyl]-4-methoxyphenyl}-6-ethyloxan-4-yl]acetamide
• IUPAC传统名: N-[(2S,4R,6S)-2-{3-[(diethylamino)methyl]-4-methoxyphenyl}-6-ethyloxan-4-yl]acetamide
• 别名: N-((2S*,4R*,6S*)-2-{3-[(diethylamino)methyl]-4-methoxyphenyl}-6-ethyltetrahydro-2H-pyran-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.584252
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5590441
• LogD (pH = 7.4): 1.1778922
• Log P: 2.375253
• 摩尔折射率: 105.5668 cm^3
• 极化性: 41.31574 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.53
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 8