N-cyclobutyl-2-(5-methyl-1,3-oxazole-4-carbonyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

• ChemBase编号: 613276
• 分子式: C18H21N3O4S
• 平均质量: 375.44204
• 单一同位素质量: 375.12527717
• SMILES: S(=O)(=O)(c1cc2CN(C(=O)c3ncoc3C)CCc2cc1)NC1CCC1
• Canonical SMILES: O=C(c1ncoc1C)N1CCc2c(C1)cc(cc2)S(=O)(=O)NC1CCC1
• InChI: InChI=1S/C18H21N3O4S/c1-12-17(19-11-25-12)18(22)21-8-7-13-5-6-16(9-14(13)10-21)26(23,24)20-15-3-2-4-15/h5-6,9,11,15,20H,2-4,7-8,10H2,1H3
• InChIKey: SKTCUYAZLIAWQL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.105091
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3027333
• LogD (pH = 7.4): 1.301985
• Log P: 1.302743
• 摩尔折射率: 97.2059 cm^3
• 极化性: 37.28781 Å^3
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.37
• LOG S: -2.25
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 3