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

• ChemBase编号: 448693
• 分子式: C19H31N3O3
• 平均质量: 349.46774
• 单一同位素质量: 349.23654187
• SMILES: n1oc(cc1C)C[C@H]1[C@@H](NC(=O)CCN2CCCCCCC2)COC1
• Canonical SMILES: O=C(N[C@H]1COC[C@H]1Cc1onc(c1)C)CCN1CCCCCCC1
• InChI: InChI=1S/C19H31N3O3/c1-15-11-17(25-21-15)12-16-13-24-14-18(16)20-19(23)7-10-22-8-5-3-2-4-6-9-22/h11,16,18H,2-10,12-14H2,1H3,(H,20,23)/t16-,18+/m1/s1
• InChIKey: FUTWGAXBPLOSJN-AEFFLSMTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.261088
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1802695
• LogD (pH = 7.4): -1.2763728
• Log P: 1.2803342
• 摩尔折射率: 97.6225 cm^3
• 极化性: 37.678963 Å^3
• 极化表面积: 67.6 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: 1.7
• LOG S: -3.2
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 6