N-(butan-2-yl)-6-{[(5-methyl-1,2-oxazol-3-yl)methyl]sulfamoyl}-1,2,3,4-tetrahydroisoquinoline-2-carboxamide

• ChemBase编号: 484554
• 分子式: C19H26N4O4S
• 平均质量: 406.49914
• 单一同位素质量: 406.16747633
• SMILES: S(=O)(=O)(c1cc2c(CN(C(=O)NC(CC)C)CC2)cc1)NCc1noc(c1)C
• Canonical SMILES: CCC(NC(=O)N1CCc2c(C1)ccc(c2)S(=O)(=O)NCc1noc(c1)C)C
• InChI: InChI=1S/C19H26N4O4S/c1-4-13(2)21-19(24)23-8-7-15-10-18(6-5-16(15)12-23)28(25,26)20-11-17-9-14(3)27-22-17/h5-6,9-10,13,20H,4,7-8,11-12H2,1-3H3,(H,21,24)
• InChIKey: DRLRDTRCQCFCRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(butan-2-yl)-6-{[(5-methyl-1,2-oxazol-3-yl)methyl]sulfamoyl}-1,2,3,4-tetrahydroisoquinoline-2-carboxamide
• IUPAC传统名: 6-{[(5-methyl-1,2-oxazol-3-yl)methyl]sulfamoyl}-N-(sec-butyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
• 别名: N-(sec-butyl)-6-({[(5-methylisoxazol-3-yl)methyl]amino}sulfonyl)-3,4-dihydroisoquinoline-2(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 10.10958
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5672091
• LogD (pH = 7.4): 1.5664698
• Log P: 1.5672199
• 摩尔折射率: 107.183 cm^3
• 极化性: 41.18683 Å^3
• 极化表面积: 104.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.95
• LOG S: -3.83
• 极化表面积: 104.54 Å^2
• 可自由旋转的化学键: 5