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

• ChemBase编号: 402966
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: n1oc(cc1C)C[C@H]1[C@@H](NC(=O)CCN2Cc3c(C2)cccc3)COC1
• Canonical SMILES: O=C(N[C@H]1COC[C@H]1Cc1onc(c1)C)CCN1Cc2c(C1)cccc2
• InChI: InChI=1S/C20H25N3O3/c1-14-8-18(26-22-14)9-17-12-25-13-19(17)21-20(24)6-7-23-10-15-4-2-3-5-16(15)11-23/h2-5,8,17,19H,6-7,9-13H2,1H3,(H,21,24)/t17-,19+/m1/s1
• InChIKey: OQDORFISTOAUIG-MJGOQNOKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.064124
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3980361
• LogD (pH = 7.4): 0.35919377
• Log P: 1.0165311
• 摩尔折射率: 99.4457 cm^3
• 极化性: 38.051407 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: 0.83
• LOG S: -2.5
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 6