N-[(2S,4R,6S)-2-[3,5-dimethyl-2-(1H-pyrazol-1-yl)phenyl]-6-ethyloxan-4-yl]acetamide

• ChemBase编号: 456988
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c1(c(n2nccc2)c(cc(c1)C)C)[C@H]1O[C@H](C[C@H](C1)NC(=O)C)CC
• Canonical SMILES: CC[C@H]1C[C@@H](NC(=O)C)C[C@H](O1)c1cc(C)cc(c1n1cccn1)C
• InChI: InChI=1S/C20H27N3O2/c1-5-17-11-16(22-15(4)24)12-19(25-17)18-10-13(2)9-14(3)20(18)23-8-6-7-21-23/h6-10,16-17,19H,5,11-12H2,1-4H3,(H,22,24)/t16-,17+,19+/m1/s1
• InChIKey: KVODOTXQIUDRSB-AOIWGVFYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S,4R,6S)-2-[3,5-dimethyl-2-(1H-pyrazol-1-yl)phenyl]-6-ethyloxan-4-yl]acetamide
• IUPAC传统名: N-[(2S,4R,6S)-2-[3,5-dimethyl-2-(pyrazol-1-yl)phenyl]-6-ethyloxan-4-yl]acetamide
• 别名: N-{(2S*,4R*,6S*)-2-[3,5-dimethyl-2-(1H-pyrazol-1-yl)phenyl]-6-ethyltetrahydro-2H-pyran-4-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.786451
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9905162
• LogD (pH = 7.4): 2.990572
• Log P: 2.9905727
• 摩尔折射率: 99.5078 cm^3
• 极化性: 38.673813 Å^3
• 极化表面积: 56.15 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: 3
• 质子供体: 1
• Log P: 2.21
• LOG S: -3.58
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 4