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

• ChemBase编号: 747582
• 分子式: C19H29N3O4
• 平均质量: 363.45126
• 单一同位素质量: 363.21580642
• SMILES: n1oc(cc1C)C[C@H]1[C@@H](NC(=O)CCC(=O)N2CCCCCC2)COC1
• Canonical SMILES: O=C(N[C@H]1COC[C@H]1Cc1onc(c1)C)CCC(=O)N1CCCCCC1
• InChI: InChI=1S/C19H29N3O4/c1-14-10-16(26-21-14)11-15-12-25-13-17(15)20-18(23)6-7-19(24)22-8-4-2-3-5-9-22/h10,15,17H,2-9,11-13H2,1H3,(H,20,23)/t15-,17+/m1/s1
• InChIKey: ZIAJYEOOGVZFML-WBVHZDCISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.117065
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.17252108
• LogD (pH = 7.4): 0.17252651
• Log P: 0.17252658
• 摩尔折射率: 97.402 cm^3
• 极化性: 37.406235 Å^3
• 极化表面积: 84.67 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: 0.54
• LOG S: -2.31
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 6