[2-(6-{[(5-methyl-1,2-oxazol-3-yl)methyl]sulfamoyl}-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-oxoethyl]urea

• ChemBase编号: 723949
• 分子式: C17H21N5O5S
• 平均质量: 407.44414
• 单一同位素质量: 407.1263398
• SMILES: S(=O)(=O)(c1cc2c(CN(C(=O)CNC(=O)N)CC2)cc1)NCc1noc(c1)C
• Canonical SMILES: NC(=O)NCC(=O)N1CCc2c(C1)ccc(c2)S(=O)(=O)NCc1noc(c1)C
• InChI: InChI=1S/C17H21N5O5S/c1-11-6-14(21-27-11)8-20-28(25,26)15-3-2-13-10-22(5-4-12(13)7-15)16(23)9-19-17(18)24/h2-3,6-7,20H,4-5,8-10H2,1H3,(H3,18,19,24)
• InChIKey: YHCIGNIQHSLUGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(6-{[(5-methyl-1,2-oxazol-3-yl)methyl]sulfamoyl}-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-oxoethyl]urea
• IUPAC传统名: 2-(6-{[(5-methyl-1,2-oxazol-3-yl)methyl]sulfamoyl}-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethylurea
• 别名: 2-[N-(aminocarbonyl)glycyl]-N-[(5-methylisoxazol-3-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

理论计算性质

JChem

• Acid pKa: 10.109566
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.0576555
• LogD (pH = 7.4): -1.0583949
• Log P: -1.0576447
• 摩尔折射率: 101.3984 cm^3
• 极化性: 38.819252 Å^3
• 极化表面积: 147.63 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: 6
• 质子供体: 3
• Log P: -0.78
• LOG S: -2.81
• 极化表面积: 147.63 Å^2
• 可自由旋转的化学键: 5