4-({[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]carbamoyl}amino)-N-(oxolan-2-ylmethyl)benzamide

• ChemBase编号: 336422
• 分子式: C17H21N5O3S
• 平均质量: 375.44534
• 单一同位素质量: 375.13651056
• SMILES: n1nc(c(s1)CNC(=O)Nc1ccc(C(=O)NCC2OCCC2)cc1)C
• Canonical SMILES: O=C(Nc1ccc(cc1)C(=O)NCC1CCCO1)NCc1snnc1C
• InChI: InChI=1S/C17H21N5O3S/c1-11-15(26-22-21-11)10-19-17(24)20-13-6-4-12(5-7-13)16(23)18-9-14-3-2-8-25-14/h4-7,14H,2-3,8-10H2,1H3,(H,18,23)(H2,19,20,24)
• InChIKey: KKWYGFILRFWZFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]carbamoyl}amino)-N-(oxolan-2-ylmethyl)benzamide
• IUPAC传统名: 4-({[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]carbamoyl}amino)-N-(oxolan-2-ylmethyl)benzamide
• 别名: 4-[({[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]amino}carbonyl)amino]-N-(tetrahydrofuran-2-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 12.947807
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.1710113
• LogD (pH = 7.4): 1.1710112
• Log P: 1.1710124
• 摩尔折射率: 100.0104 cm^3
• 极化性: 36.734222 Å^3
• 极化表面积: 105.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.0
• LOG S: -2.79
• 极化表面积: 105.24 Å^2
• 可自由旋转的化学键: 6