N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-1-phenylcyclopentane-1-carboxamide

• ChemBase编号: 521867
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: C(=O)(C1(c2ccccc2)CCCC1)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1NC(=O)C1(CCCC1)c1ccccc1
• InChI: InChI=1S/C21H26N2O3/c1-15-11-18(26-23-15)12-16-13-25-14-19(16)22-20(24)21(9-5-6-10-21)17-7-3-2-4-8-17/h2-4,7-8,11,16,19H,5-6,9-10,12-14H2,1H3,(H,22,24)/t16-,19+/m1/s1
• InChIKey: LBEXGKZCTUMVCU-APWZRJJASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.83932
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7710657
• LogD (pH = 7.4): 2.7710712
• Log P: 2.7710714
• 摩尔折射率: 99.3473 cm^3
• 极化性: 38.366547 Å^3
• 极化表面积: 64.36 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: 2.27
• LOG S: -3.72
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 5