2-[methyl(phenyl)amino]-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]acetamide

• ChemBase编号: 678105
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: n1oc(cc1C)C[C@H]1[C@@H](NC(=O)CN(c2ccccc2)C)COC1
• Canonical SMILES: O=C(CN(c1ccccc1)C)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C18H23N3O3/c1-13-8-16(24-20-13)9-14-11-23-12-17(14)19-18(22)10-21(2)15-6-4-3-5-7-15/h3-8,14,17H,9-12H2,1-2H3,(H,19,22)/t14-,17+/m1/s1
• InChIKey: FPFUDAFOYZXRRL-PBHICJAKSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl(phenyl)amino]-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]acetamide
• IUPAC传统名: 2-[methyl(phenyl)amino]-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]acetamide
• 别名: N~2~-methyl-N~1~-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}-N~2~-phenylglycinamide

理论计算性质

JChem

• Acid pKa: 13.647439
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1949326
• LogD (pH = 7.4): 1.194938
• Log P: 1.1949382
• 摩尔折射率: 92.0776 cm^3
• 极化性: 34.72745 Å^3
• 极化表面积: 67.6 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: 4
• 质子供体: 1
• Log P: 0.97
• LOG S: -2.43
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 6