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

• ChemBase编号: 505700
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: n1(nc(cc1C)C)CC[C@H]1O[C@H](C[C@@H](NC(=O)c2ccccc2)C1)CC
• Canonical SMILES: CC[C@H]1C[C@H](C[C@H](O1)CCn1nc(cc1C)C)NC(=O)c1ccccc1
• InChI: InChI=1S/C21H29N3O2/c1-4-19-13-18(22-21(25)17-8-6-5-7-9-17)14-20(26-19)10-11-24-16(3)12-15(2)23-24/h5-9,12,18-20H,4,10-11,13-14H2,1-3H3,(H,22,25)/t18-,19+,20-/m1/s1
• InChIKey: ZQEHMMLEMBJZFM-HSALFYBXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.095605
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6250284
• LogD (pH = 7.4): 2.6280463
• Log P: 2.628085
• 摩尔折射率: 114.7206 cm^3
• 极化性: 39.54253 Å^3
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.5
• LOG S: -3.93
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6