4-[(2-methylprop-2-en-1-yl)oxy]-N-[(3R,4R)-4-(morpholin-4-yl)oxolan-3-yl]benzamide

• ChemBase编号: 317710
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: C(=O)(N[C@@H]1[C@@H](N2CCOCC2)COC1)c1ccc(OCC(=C)C)cc1
• Canonical SMILES: O=C(c1ccc(cc1)OCC(=C)C)N[C@H]1COC[C@@H]1N1CCOCC1
• InChI: InChI=1S/C19H26N2O4/c1-14(2)11-25-16-5-3-15(4-6-16)19(22)20-17-12-24-13-18(17)21-7-9-23-10-8-21/h3-6,17-18H,1,7-13H2,2H3,(H,20,22)/t17-,18-/m0/s1
• InChIKey: LJIWMTANPXHJSN-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-methylprop-2-en-1-yl)oxy]-N-[(3R,4R)-4-(morpholin-4-yl)oxolan-3-yl]benzamide
• IUPAC传统名: 4-[(2-methylprop-2-en-1-yl)oxy]-N-[(3R,4R)-4-(morpholin-4-yl)oxolan-3-yl]benzamide
• 别名: 4-[(2-methylprop-2-en-1-yl)oxy]-N-[(3R*,4R*)-4-morpholin-4-yltetrahydrofuran-3-yl]benzamide

理论计算性质

JChem

• Acid pKa: 15.099922
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2390525
• LogD (pH = 7.4): 1.5595891
• Log P: 1.5656798
• 摩尔折射率: 95.4495 cm^3
• 极化性: 37.155582 Å^3
• 极化表面积: 60.03 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: 2.53
• LOG S: -3.88
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 6