3-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-1-(2-ethyl-2-methyl-4-oxo-3,4-dihydro-2H-1-benzopyran-6-yl)urea

• ChemBase编号: 684653
• 分子式: C18H22N4O3S
• 平均质量: 374.45728
• 单一同位素质量: 374.14126158
• SMILES: c12C(=O)CC(Oc1ccc(NC(=O)NCCc1nc(sc1)N)c2)(CC)C
• Canonical SMILES: CCC1(C)CC(=O)c2c(O1)ccc(c2)NC(=O)NCCc1csc(n1)N
• InChI: InChI=1S/C18H22N4O3S/c1-3-18(2)9-14(23)13-8-11(4-5-15(13)25-18)22-17(24)20-7-6-12-10-26-16(19)21-12/h4-5,8,10H,3,6-7,9H2,1-2H3,(H2,19,21)(H2,20,22,24)
• InChIKey: ABGQZFBLEIKXHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-1-(2-ethyl-2-methyl-4-oxo-3,4-dihydro-2H-1-benzopyran-6-yl)urea
• IUPAC传统名: 3-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-1-(2-ethyl-2-methyl-4-oxo-3H-1-benzopyran-6-yl)urea
• 别名: N-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-N'-(2-ethyl-2-methyl-4-oxo-3,4-dihydro-2H-chromen-6-yl)urea

理论计算性质

JChem

• Acid pKa: 13.808613
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.1571076
• LogD (pH = 7.4): 2.2153542
• Log P: 2.2161534
• 摩尔折射率: 101.2536 cm^3
• 极化性: 37.791363 Å^3
• 极化表面积: 106.34 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: 3
• Log P: 2.88
• LOG S: -4.39
• 极化表面积: 106.34 Å^2
• 可自由旋转的化学键: 5