(3S)-N-tert-butyl-2-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 354119
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1(C(=O)N2[C@H](C(=O)NC(C)(C)C)Cc3c(C2)cccc3)c(nc(o1)CC)C
• Canonical SMILES: CCc1nc(c(o1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NC(C)(C)C)C
• InChI: InChI=1S/C21H27N3O3/c1-6-17-22-13(2)18(27-17)20(26)24-12-15-10-8-7-9-14(15)11-16(24)19(25)23-21(3,4)5/h7-10,16H,6,11-12H2,1-5H3,(H,23,25)/t16-/m0/s1
• InChIKey: KDVVDSUQZKTPPU-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-N-tert-butyl-2-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: (3S)-N-tert-butyl-2-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
• 别名: (3S)-N-(tert-butyl)-2-[(2-ethyl-4-methyl-1,3-oxazol-5-yl)carbonyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.812951
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0130951
• LogD (pH = 7.4): 2.0130959
• Log P: 2.0130959
• 摩尔折射率: 103.4524 cm^3
• 极化性: 39.33472 Å^3
• 极化表面积: 75.44 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: 1
• Log P: 2.48
• LOG S: -4.01
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 4