N-[(2S)-1-{7-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]-1,2,3,4-tetrahydroisoquinolin-2-yl}-1-oxopropan-2-yl]acetamide

• ChemBase编号: 628112
• 分子式: C18H22N4O5S
• 平均质量: 406.45608
• 单一同位素质量: 406.13109082
• SMILES: S(=O)(=O)(Nc1noc(c1)C)c1cc2CN(C(=O)[C@@H](NC(=O)C)C)CCc2cc1
• Canonical SMILES: CC(=O)N[C@H](C(=O)N1CCc2c(C1)cc(cc2)S(=O)(=O)Nc1noc(c1)C)C
• InChI: InChI=1S/C18H22N4O5S/c1-11-8-17(20-27-11)21-28(25,26)16-5-4-14-6-7-22(10-15(14)9-16)18(24)12(2)19-13(3)23/h4-5,8-9,12H,6-7,10H2,1-3H3,(H,19,23)(H,20,21)/t12-/m0/s1
• InChIKey: QEDIGGCGILBWON-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S)-1-{7-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]-1,2,3,4-tetrahydroisoquinolin-2-yl}-1-oxopropan-2-yl]acetamide
• IUPAC传统名: N-[(2S)-1-{7-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]-3,4-dihydro-1H-isoquinolin-2-yl}-1-oxopropan-2-yl]acetamide
• 别名: N-{(1S)-1-methyl-2-[7-{[(5-methylisoxazol-3-yl)amino]sulfonyl}-3,4-dihydroisoquinolin-2(1H)-yl]-2-oxoethyl}acetamide

理论计算性质

JChem

• Acid pKa: 5.8259053
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.14594549
• LogD (pH = 7.4): -0.57200307
• Log P: 0.29113597
• 摩尔折射率: 103.2163 cm^3
• 极化性: 39.476902 Å^3
• 极化表面积: 121.61 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: 6
• 质子供体: 2
• Log P: 0.97
• LOG S: -2.99
• 极化表面积: 121.61 Å^2
• 可自由旋转的化学键: 4