(2S)-1-{5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carbonyl}pyrrolidine-2-carboxamide

• ChemBase编号: 648425
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: c1(C(=O)N2[C@H](C(=O)N)CCC2)noc(c1)COc1cc2c(cc1)CCCC2
• Canonical SMILES: NC(=O)[C@@H]1CCCN1C(=O)c1noc(c1)COc1ccc2c(c1)CCCC2
• InChI: InChI=1S/C20H23N3O4/c21-19(24)18-6-3-9-23(18)20(25)17-11-16(27-22-17)12-26-15-8-7-13-4-1-2-5-14(13)10-15/h7-8,10-11,18H,1-6,9,12H2,(H2,21,24)/t18-/m0/s1
• InChIKey: YBQFDTRSLSDXBR-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-{5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carbonyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-1-{5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carbonyl}pyrrolidine-2-carboxamide
• 别名: 1-({5-[(5,6,7,8-tetrahydro-2-naphthalenyloxy)methyl]-3-isoxazolyl}carbonyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.740849
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2494855
• LogD (pH = 7.4): 2.2494857
• Log P: 2.2494855
• 摩尔折射率: 99.6284 cm^3
• 极化性: 37.48688 Å^3
• 极化表面积: 98.66 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: 2.1
• LOG S: -3.73
• 极化表面积: 98.66 Å^2
• 可自由旋转的化学键: 5