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

• ChemBase编号: 794865
• 分子式: C19H23N3O5S
• 平均质量: 405.46802
• 单一同位素质量: 405.13584185
• SMILES: S(=O)(=O)(c1cc2c(CN(C(=O)C3OCCC3)CC2)cc1)NCc1noc(c1)C
• Canonical SMILES: O=C(N1CCc2c(C1)ccc(c2)S(=O)(=O)NCc1noc(c1)C)C1CCCO1
• InChI: InChI=1S/C19H23N3O5S/c1-13-9-16(21-27-13)11-20-28(24,25)17-5-4-15-12-22(7-6-14(15)10-17)19(23)18-3-2-8-26-18/h4-5,9-10,18,20H,2-3,6-8,11-12H2,1H3
• InChIKey: FJWQLNIIZBLJAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-(oxolane-2-carbonyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide
• IUPAC传统名: N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-(oxolane-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide
• 别名: N-[(5-methylisoxazol-3-yl)methyl]-2-(tetrahydrofuran-2-ylcarbonyl)-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): 0.8248055
• LogD (pH = 7.4): 0.8240661
• Log P: 0.8248162
• 摩尔折射率: 103.6579 cm^3
• 极化性: 40.048637 Å^3
• 极化表面积: 101.74 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: 1
• Log P: 0.2
• LOG S: -3.64
• 极化表面积: 101.74 Å^2
• 可自由旋转的化学键: 4