N-[(2S,4R,6S)-2-[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]-6-(2-phenylethyl)oxan-4-yl]acetamide

• ChemBase编号: 752154
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: c1([C@H]2O[C@H](C[C@H](C2)NC(=O)C)CCc2ccccc2)c(nn(c1)CC=C)C
• Canonical SMILES: C=CCn1cc(c(n1)C)[C@H]1O[C@@H](CCc2ccccc2)C[C@H](C1)NC(=O)C
• InChI: InChI=1S/C22H29N3O2/c1-4-12-25-15-21(16(2)24-25)22-14-19(23-17(3)26)13-20(27-22)11-10-18-8-6-5-7-9-18/h4-9,15,19-20,22H,1,10-14H2,2-3H3,(H,23,26)/t19-,20+,22+/m1/s1
• InChIKey: FXBHWNGNLJRAJR-URVUXULASA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S,4R,6S)-2-[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]-6-(2-phenylethyl)oxan-4-yl]acetamide
• IUPAC传统名: N-[(2S,4R,6S)-2-[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]-6-(2-phenylethyl)oxan-4-yl]acetamide
• 别名: N-[(2S*,4R*,6S*)-2-(1-allyl-3-methyl-1H-pyrazol-4-yl)-6-(2-phenylethyl)tetrahydro-2H-pyran-4-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.7568655
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7462833
• LogD (pH = 7.4): 2.746758
• Log P: 2.7467642
• 摩尔折射率: 118.4173 cm^3
• 极化性: 41.439137 Å^3
• 极化表面积: 56.15 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: 3
• 质子供体: 1
• Log P: 1.69
• LOG S: -3.32
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 7