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

• ChemBase编号: 722085
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: n1oc(cc1C)C[C@H]1[C@@H](NC(=O)CC23CC4CC(C2)CC(C3)C4)COC1
• Canonical SMILES: O=C(CC12CC3CC(C2)CC(C1)C3)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C21H30N2O3/c1-13-2-18(26-23-13)6-17-11-25-12-19(17)22-20(24)10-21-7-14-3-15(8-21)5-16(4-14)9-21/h2,14-17,19H,3-12H2,1H3,(H,22,24)/t14?,15?,16?,17-,19+,21?/m1/s1
• InChIKey: IZZQNXDVODEABX-YSIGMKLFSA-N

名称和登记号

名称

• IUPAC标准名: 2-(adamantan-1-yl)-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]acetamide
• IUPAC传统名: 2-(adamantan-1-yl)-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]acetamide
• 别名: 2-(1-adamantyl)-N-{(3R*,4S*)-4-[(3-methyl-5-isoxazolyl)methyl]tetrahydro-3-furanyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.185248
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9480693
• LogD (pH = 7.4): 1.9480758
• Log P: 1.9480758
• 摩尔折射率: 98.4439 cm^3
• 极化性: 38.380272 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: 2.57
• LOG S: -4.01
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 5