3-(2-methoxyethyl)-1-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-3-(oxolan-2-ylmethyl)urea

• ChemBase编号: 758814
• 分子式: C19H25N3O3S
• 平均质量: 375.4851
• 单一同位素质量: 375.16166268
• SMILES: n1c(csc1C)c1cc(NC(=O)N(CC2OCCC2)CCOC)ccc1
• Canonical SMILES: COCCN(C(=O)Nc1cccc(c1)c1csc(n1)C)CC1CCCO1
• InChI: InChI=1S/C19H25N3O3S/c1-14-20-18(13-26-14)15-5-3-6-16(11-15)21-19(23)22(8-10-24-2)12-17-7-4-9-25-17/h3,5-6,11,13,17H,4,7-10,12H2,1-2H3,(H,21,23)
• InChIKey: LEXYXUJBECYAMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyethyl)-1-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-3-(oxolan-2-ylmethyl)urea
• IUPAC传统名: 3-(2-methoxyethyl)-1-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-3-(oxolan-2-ylmethyl)urea
• 别名: N-(2-methoxyethyl)-N'-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-N-(tetrahydrofuran-2-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 13.166099
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5108435
• LogD (pH = 7.4): 2.511303
• Log P: 2.5113094
• 摩尔折射率: 103.1026 cm^3
• 极化性: 40.372295 Å^3
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.64
• LOG S: -3.34
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 7