3-(2H-1,3-benzodioxol-5-yl)-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]propanamide

• ChemBase编号: 520233
• 分子式: C19H22N2O5
• 平均质量: 358.38838
• 单一同位素质量: 358.15287181
• SMILES: n1oc(cc1C)C[C@H]1[C@@H](NC(=O)CCc2cc3c(OCO3)cc2)COC1
• Canonical SMILES: O=C(N[C@H]1COC[C@H]1Cc1onc(c1)C)CCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H22N2O5/c1-12-6-15(26-21-12)8-14-9-23-10-16(14)20-19(22)5-3-13-2-4-17-18(7-13)25-11-24-17/h2,4,6-7,14,16H,3,5,8-11H2,1H3,(H,20,22)/t14-,16+/m1/s1
• InChIKey: QAQWTUKGERLJEC-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2H-1,3-benzodioxol-5-yl)-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]propanamide
• IUPAC传统名: 3-(2H-1,3-benzodioxol-5-yl)-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]propanamide
• 别名: 3-(1,3-benzodioxol-5-yl)-N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}propanamide

理论计算性质

JChem

• Acid pKa: 14.664338
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3144561
• LogD (pH = 7.4): 1.3144614
• Log P: 1.3144615
• 摩尔折射率: 93.2399 cm^3
• 极化性: 36.096405 Å^3
• 极化表面积: 82.82 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: 6
• 质子供体: 1
• Log P: 1.14
• LOG S: -2.79
• 极化表面积: 82.82 Å^2
• 可自由旋转的化学键: 6