N-[(1R,2R)-2-acetamido-2,3-dihydro-1H-inden-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide

• ChemBase编号: 824812
• 分子式: C18H21N3O2S
• 平均质量: 343.44324
• 单一同位素质量: 343.13544793
• SMILES: [C@@H]1([C@H](NC(=O)C)Cc2c1cccc2)NC(=O)CCc1c(ncs1)C
• Canonical SMILES: O=C(N[C@H]1[C@H](NC(=O)C)Cc2c1cccc2)CCc1scnc1C
• InChI: InChI=1S/C18H21N3O2S/c1-11-16(24-10-19-11)7-8-17(23)21-18-14-6-4-3-5-13(14)9-15(18)20-12(2)22/h3-6,10,15,18H,7-9H2,1-2H3,(H,20,22)(H,21,23)/t15-,18-/m1/s1
• InChIKey: QOIYIBQTWCIMRF-CRAIPNDOSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,2R)-2-acetamido-2,3-dihydro-1H-inden-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• IUPAC传统名: N-[(1R,2R)-2-acetamido-2,3-dihydro-1H-inden-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• 别名: N-[(1R,2R)-2-(acetylamino)-2,3-dihydro-1H-inden-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.492367
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3003237
• LogD (pH = 7.4): 1.3006526
• Log P: 1.3006572
• 摩尔折射率: 93.0797 cm^3
• 极化性: 35.886032 Å^3
• 极化表面积: 71.09 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: 3
• 质子供体: 2
• Log P: 2.21
• LOG S: -3.59
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 5