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

• ChemBase编号: 373230
• 分子式: C22H28N2O4
• 平均质量: 384.46872
• 单一同位素质量: 384.20490739
• SMILES: C(=O)(C1(c2ccc(cc2)OC)CCCC1)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: COc1ccc(cc1)C1(CCCC1)C(=O)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C22H28N2O4/c1-15-11-19(28-24-15)12-16-13-27-14-20(16)23-21(25)22(9-3-4-10-22)17-5-7-18(26-2)8-6-17/h5-8,11,16,20H,3-4,9-10,12-14H2,1-2H3,(H,23,25)/t16-,20+/m1/s1
• InChIKey: YWHRQAAIIJZECP-UZLBHIALSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.708975
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6133945
• LogD (pH = 7.4): 2.6133997
• Log P: 2.6134
• 摩尔折射率: 105.8105 cm^3
• 极化性: 40.89527 Å^3
• 极化表面积: 73.59 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: 2.18
• LOG S: -3.87
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 6