N-(butan-2-yl)-7-{[(5-methylfuran-2-yl)methyl]sulfamoyl}-1,2,3,4-tetrahydroisoquinoline-2-carboxamide

• ChemBase编号: 609232
• 分子式: C20H27N3O4S
• 平均质量: 405.51108
• 单一同位素质量: 405.17222736
• SMILES: S(=O)(=O)(c1cc2CN(C(=O)NC(CC)C)CCc2cc1)NCc1oc(cc1)C
• Canonical SMILES: CCC(NC(=O)N1CCc2c(C1)cc(cc2)S(=O)(=O)NCc1ccc(o1)C)C
• InChI: InChI=1S/C20H27N3O4S/c1-4-14(2)22-20(24)23-10-9-16-6-8-19(11-17(16)13-23)28(25,26)21-12-18-7-5-15(3)27-18/h5-8,11,14,21H,4,9-10,12-13H2,1-3H3,(H,22,24)
• InChIKey: NGMVCOLGMIRVGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(butan-2-yl)-7-{[(5-methylfuran-2-yl)methyl]sulfamoyl}-1,2,3,4-tetrahydroisoquinoline-2-carboxamide
• IUPAC传统名: 7-{[(5-methylfuran-2-yl)methyl]sulfamoyl}-N-(sec-butyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
• 别名: N-(sec-butyl)-7-({[(5-methyl-2-furyl)methyl]amino}sulfonyl)-3,4-dihydroisoquinoline-2(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 10.094307
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1814394
• LogD (pH = 7.4): 2.1806722
• Log P: 2.1814492
• 摩尔折射率: 108.6541 cm^3
• 极化性: 42.039734 Å^3
• 极化表面积: 91.65 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: 4
• 质子供体: 2
• Log P: 3.25
• LOG S: -4.93
• 极化表面积: 91.65 Å^2
• 可自由旋转的化学键: 5