N-(5-methyl-1,2-oxazol-3-yl)-2-[(2R)-oxolane-2-carbonyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

• ChemBase编号: 348292
• 分子式: C18H21N3O5S
• 平均质量: 391.44144
• 单一同位素质量: 391.12019179
• SMILES: S(=O)(=O)(Nc1noc(c1)C)c1cc2CN(C(=O)[C@@H]3OCCC3)CCc2cc1
• Canonical SMILES: O=C(N1CCc2c(C1)cc(cc2)S(=O)(=O)Nc1noc(c1)C)[C@H]1CCCO1
• InChI: InChI=1S/C18H21N3O5S/c1-12-9-17(19-26-12)20-27(23,24)15-5-4-13-6-7-21(11-14(13)10-15)18(22)16-3-2-8-25-16/h4-5,9-10,16H,2-3,6-8,11H2,1H3,(H,19,20)/t16-/m1/s1
• InChIKey: YBINKRWBMMTXJH-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-methyl-1,2-oxazol-3-yl)-2-[(2R)-oxolane-2-carbonyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
• IUPAC传统名: N-(5-methyl-1,2-oxazol-3-yl)-2-[(2R)-oxolane-2-carbonyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide
• 别名: N-(5-methylisoxazol-3-yl)-2-[(2R)-tetrahydrofuran-2-ylcarbonyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

理论计算性质

JChem

• Log P: 1.2712872
• 摩尔折射率: 99.6586 cm^3
• 极化性: 38.21447 Å^3
• 极化表面积: 101.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 5.8259053
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1260965
• LogD (pH = 7.4): 0.40815893

Provided by Chembridge

• Log P: 1.04
• LOG S: -2.94
• 极化表面积: 101.74 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 6
• 质子供体: 1