N-[(2S,4R,6S)-2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-6-(2-phenylethyl)oxan-4-yl]acetamide

• ChemBase编号: 373482
• 分子式: C23H27NO5
• 平均质量: 397.46418
• 单一同位素质量: 397.18892297
• SMILES: c12c(cc([C@H]3O[C@H](C[C@H](C3)NC(=O)C)CCc3ccccc3)cc1OC)OCO2
• Canonical SMILES: COc1cc(cc2c1OCO2)[C@H]1O[C@@H](CCc2ccccc2)C[C@H](C1)NC(=O)C
• InChI: InChI=1S/C23H27NO5/c1-15(25)24-18-12-19(9-8-16-6-4-3-5-7-16)29-20(13-18)17-10-21(26-2)23-22(11-17)27-14-28-23/h3-7,10-11,18-20H,8-9,12-14H2,1-2H3,(H,24,25)/t18-,19+,20+/m1/s1
• InChIKey: ZFIPKPCDRFDDTI-AABGKKOBSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S,4R,6S)-2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-6-(2-phenylethyl)oxan-4-yl]acetamide
• IUPAC传统名: N-[(2S,4R,6S)-2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-6-(2-phenylethyl)oxan-4-yl]acetamide
• 别名: N-[(2S*,4R*,6S*)-2-(7-methoxy-1,3-benzodioxol-5-yl)-6-(2-phenylethyl)tetrahydro-2H-pyran-4-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.323143
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9218462
• LogD (pH = 7.4): 2.9218464
• Log P: 2.9218464
• 摩尔折射率: 107.9898 cm^3
• 极化性: 42.576878 Å^3
• 极化表面积: 66.02 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: 5
• 质子供体: 1
• Log P: 2.13
• LOG S: -3.92
• 极化表面积: 66.02 Å^2
• 可自由旋转的化学键: 6