N-[(2S,4R,6R)-2-(2-methoxypyridin-3-yl)-6-(propan-2-yl)oxan-4-yl]benzamide

• ChemBase编号: 584858
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: [C@@H]1(O[C@H](C[C@@H](NC(=O)c2ccccc2)C1)C(C)C)c1c(nccc1)OC
• Canonical SMILES: COc1ncccc1[C@@H]1C[C@@H](C[C@@H](O1)C(C)C)NC(=O)c1ccccc1
• InChI: InChI=1S/C21H26N2O3/c1-14(2)18-12-16(23-20(24)15-8-5-4-6-9-15)13-19(26-18)17-10-7-11-22-21(17)25-3/h4-11,14,16,18-19H,12-13H2,1-3H3,(H,23,24)/t16-,18-,19+/m1/s1
• InChIKey: HCPXMFWFSYULJO-QRQLOZEOSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S,4R,6R)-2-(2-methoxypyridin-3-yl)-6-(propan-2-yl)oxan-4-yl]benzamide
• IUPAC传统名: N-[(2R,4R,6S)-2-isopropyl-6-(2-methoxypyridin-3-yl)oxan-4-yl]benzamide
• 别名: N-[(2R*,4R*,6S*)-2-isopropyl-6-(2-methoxypyridin-3-yl)tetrahydro-2H-pyran-4-yl]benzamide

理论计算性质

JChem

• Acid pKa: 15.09543
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3156557
• LogD (pH = 7.4): 3.316166
• Log P: 3.3161726
• 摩尔折射率: 100.8256 cm^3
• 极化性: 39.06698 Å^3
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.82
• LOG S: -4.19
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 5