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

• ChemBase编号: 835745
• 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)C(OC)CC)CC2)cc1)NCc1noc(c1)C
• Canonical SMILES: CCC(C(=O)N1CCc2c(C1)ccc(c2)S(=O)(=O)NCc1noc(c1)C)OC
• InChI: InChI=1S/C19H25N3O5S/c1-4-18(26-3)19(23)22-8-7-14-10-17(6-5-15(14)12-22)28(24,25)20-11-16-9-13(2)27-21-16/h5-6,9-10,18,20H,4,7-8,11-12H2,1-3H3
• InChIKey: AGAGJOHKXTVCCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxybutanoyl)-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide
• IUPAC传统名: 2-(2-methoxybutanoyl)-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide
• 别名: 2-(2-methoxybutanoyl)-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): 1.2983384
• LogD (pH = 7.4): 1.297599
• Log P: 1.2983491
• 摩尔折射率: 105.3895 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