[2-(7-{[(5-methylfuran-2-yl)methyl]sulfamoyl}-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-oxoethyl]urea

• ChemBase编号: 377317
• 分子式: C18H22N4O5S
• 平均质量: 406.45608
• 单一同位素质量: 406.13109082
• SMILES: S(=O)(=O)(c1cc2CN(C(=O)CNC(=O)N)CCc2cc1)NCc1oc(cc1)C
• Canonical SMILES: NC(=O)NCC(=O)N1CCc2c(C1)cc(cc2)S(=O)(=O)NCc1ccc(o1)C
• InChI: InChI=1S/C18H22N4O5S/c1-12-2-4-15(27-12)9-21-28(25,26)16-5-3-13-6-7-22(11-14(13)8-16)17(23)10-20-18(19)24/h2-5,8,21H,6-7,9-11H2,1H3,(H3,19,20,24)
• InChIKey: GCOVRMUBCFNAQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(7-{[(5-methylfuran-2-yl)methyl]sulfamoyl}-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-oxoethyl]urea
• IUPAC传统名: 2-(7-{[(5-methylfuran-2-yl)methyl]sulfamoyl}-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethylurea
• 别名: 2-[N-(aminocarbonyl)glycyl]-N-[(5-methyl-2-furyl)methyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

理论计算性质

JChem

• Acid pKa: 10.094333
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.4434252
• LogD (pH = 7.4): -0.44419232
• Log P: -0.44341543
• 摩尔折射率: 102.8695 cm^3
• 极化性: 39.651287 Å^3
• 极化表面积: 134.74 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: 3
• Log P: 0.52
• LOG S: -2.61
• 极化表面积: 134.74 Å^2
• 可自由旋转的化学键: 5