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

• ChemBase编号: 625194
• 分子式: C18H22N4O3S
• 平均质量: 374.45728
• 单一同位素质量: 374.14126158
• SMILES: n1c(csc1C)CNC(=O)Nc1ccc(C(=O)NCC2OCCC2)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)C(=O)NCC1CCCO1)NCc1csc(n1)C
• InChI: InChI=1S/C18H22N4O3S/c1-12-21-15(11-26-12)9-20-18(24)22-14-6-4-13(5-7-14)17(23)19-10-16-3-2-8-25-16/h4-7,11,16H,2-3,8-10H2,1H3,(H,19,23)(H2,20,22,24)
• InChIKey: ORYWDRBNNOVMKA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.944199
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.1808022
• LogD (pH = 7.4): 1.1817809
• Log P: 1.1817946
• 摩尔折射率: 100.4637 cm^3
• 极化性: 37.54123 Å^3
• 极化表面积: 92.35 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: 4
• 质子供体: 3
• Log P: 0.85
• LOG S: -2.66
• 极化表面积: 92.35 Å^2
• 可自由旋转的化学键: 6