1-{7-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]-1,2,3,4-tetrahydroisoquinoline-2-carbonyl}cyclopropane-1-carboxamide

• ChemBase编号: 465428
• 分子式: C18H20N4O5S
• 平均质量: 404.4402
• 单一同位素质量: 404.11544076
• SMILES: C1(C(=O)N2Cc3cc(S(=O)(=O)Nc4noc(c4)C)ccc3CC2)(CC1)C(=O)N
• Canonical SMILES: Cc1onc(c1)NS(=O)(=O)c1ccc2c(c1)CN(CC2)C(=O)C1(CC1)C(=O)N
• InChI: InChI=1S/C18H20N4O5S/c1-11-8-15(20-27-11)21-28(25,26)14-3-2-12-4-7-22(10-13(12)9-14)17(24)18(5-6-18)16(19)23/h2-3,8-9H,4-7,10H2,1H3,(H2,19,23)(H,20,21)
• InChIKey: IGCXIUQXRUTMKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{7-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]-1,2,3,4-tetrahydroisoquinoline-2-carbonyl}cyclopropane-1-carboxamide
• IUPAC传统名: 1-{7-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl}cyclopropane-1-carboxamide
• 别名: 1-{[7-{[(5-methylisoxazol-3-yl)amino]sulfonyl}-3,4-dihydroisoquinolin-2(1H)-yl]carbonyl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 5.825906
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.40302518
• LogD (pH = 7.4): -0.31491265
• Log P: 0.54821545
• 摩尔折射率: 101.3585 cm^3
• 极化性: 38.76768 Å^3
• 极化表面积: 135.6 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: -0.1
• LOG S: -3.37
• 极化表面积: 135.6 Å^2
• 可自由旋转的化学键: 4