N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-[2-(propan-2-yloxy)acetyl]-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

• ChemBase编号: 828129
• 分子式: C19H25N3O5S
• 平均质量: 407.4839
• 单一同位素质量: 407.15149192
• SMILES: S(=O)(=O)(c1cc2c(CN(C(=O)COC(C)C)CC2)cc1)NCc1noc(c1)C
• Canonical SMILES: CC(OCC(=O)N1CCc2c(C1)ccc(c2)S(=O)(=O)NCc1noc(c1)C)C
• InChI: InChI=1S/C19H25N3O5S/c1-13(2)26-12-19(23)22-7-6-15-9-18(5-4-16(15)11-22)28(24,25)20-10-17-8-14(3)27-21-17/h4-5,8-9,13,20H,6-7,10-12H2,1-3H3
• InChIKey: FZBHNWJSKRMDBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-[2-(propan-2-yloxy)acetyl]-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide
• IUPAC传统名: 2-(2-isopropoxyacetyl)-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide
• 别名: 2-(isopropoxyacetyl)-N-[(5-methylisoxazol-3-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

理论计算性质

JChem

• Acid pKa: 10.109615
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9804347
• LogD (pH = 7.4): 0.9796953
• Log P: 0.98044544
• 摩尔折射率: 105.539 cm^3
• 极化性: 40.76175 Å^3
• 极化表面积: 101.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.24
• LOG S: -3.23
• 极化表面积: 101.74 Å^2
• 可自由旋转的化学键: 6