N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-3-(dimethyl-1,2-oxazol-4-yl)propanamide

• ChemBase编号: 593787
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: c1(c(onc1C)C)CCC(=O)N[C@@H]1[C@H](c2c(C1)cccc2)N
• Canonical SMILES: O=C(N[C@H]1Cc2c([C@@H]1N)cccc2)CCc1c(C)onc1C
• InChI: InChI=1S/C17H21N3O2/c1-10-13(11(2)22-20-10)7-8-16(21)19-15-9-12-5-3-4-6-14(12)17(15)18/h3-6,15,17H,7-9,18H2,1-2H3,(H,19,21)/t15-,17-/m0/s1
• InChIKey: ZLJYHEVWSJVFMI-RDJZCZTQSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-3-(dimethyl-1,2-oxazol-4-yl)propanamide
• IUPAC传统名: N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-3-(dimethyl-1,2-oxazol-4-yl)propanamide
• 别名: N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-3-(3,5-dimethylisoxazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.1099825
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.5621806
• LogD (pH = 7.4): -0.07967144
• Log P: 1.254685
• 摩尔折射率: 85.0811 cm^3
• 极化性: 32.478985 Å^3
• 极化表面积: 81.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.91
• LOG S: -3.02
• 极化表面积: 81.15 Å^2
• 可自由旋转的化学键: 4