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

• ChemBase编号: 509608
• 分子式: C18H29N3O3
• 平均质量: 335.44116
• 单一同位素质量: 335.2208918
• SMILES: n1oc(cc1C)C[C@H]1[C@@H](NC(=O)CN2CCCCCCC2)COC1
• Canonical SMILES: O=C(CN1CCCCCCC1)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C18H29N3O3/c1-14-9-16(24-20-14)10-15-12-23-13-17(15)19-18(22)11-21-7-5-3-2-4-6-8-21/h9,15,17H,2-8,10-13H2,1H3,(H,19,22)/t15-,17+/m1/s1
• InChIKey: PWHUPWWHWVQKHI-WBVHZDCISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.744002
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5553608
• LogD (pH = 7.4): 0.2182329
• Log P: 1.0433215
• 摩尔折射率: 92.9231 cm^3
• 极化性: 35.842255 Å^3
• 极化表面积: 67.6 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: 5
• 质子供体: 1
• Log P: 2.04
• LOG S: -3.39
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 5