(3S)-N-tert-butyl-2-[3-(3-hydroxy-1,2-oxazol-5-yl)propanoyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 743739
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: N1([C@H](C(=O)NC(C)(C)C)Cc2c(C1)cccc2)C(=O)CCc1cc(no1)O
• Canonical SMILES: O=C([C@@H]1Cc2ccccc2CN1C(=O)CCc1onc(c1)O)NC(C)(C)C
• InChI: InChI=1S/C20H25N3O4/c1-20(2,3)21-19(26)16-10-13-6-4-5-7-14(13)12-23(16)18(25)9-8-15-11-17(24)22-27-15/h4-7,11,16H,8-10,12H2,1-3H3,(H,21,26)(H,22,24)/t16-/m0/s1
• InChIKey: YHOBLJNEWBKYFI-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-N-tert-butyl-2-[3-(3-hydroxy-1,2-oxazol-5-yl)propanoyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: (3S)-N-tert-butyl-2-[3-(3-hydroxy-1,2-oxazol-5-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• 别名: (3S)-N-(tert-butyl)-2-[3-(3-hydroxy-5-isoxazolyl)propanoyl]-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 5.969507
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9152246
• LogD (pH = 7.4): 0.70470256
• Log P: 2.0404978
• 摩尔折射率: 101.6267 cm^3
• 极化性: 38.483463 Å^3
• 极化表面积: 95.67 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: 2
• Log P: 1.96
• LOG S: -3.58
• 极化表面积: 95.67 Å^2
• 可自由旋转的化学键: 5