1-[2-(2-methoxyethoxy)phenyl]-3-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]urea

• ChemBase编号: 461863
• 分子式: C16H21N3O3S
• 平均质量: 335.42124
• 单一同位素质量: 335.13036255
• SMILES: n1c(scc1C)CCNC(=O)Nc1c(OCCOC)cccc1
• Canonical SMILES: COCCOc1ccccc1NC(=O)NCCc1scc(n1)C
• InChI: InChI=1S/C16H21N3O3S/c1-12-11-23-15(18-12)7-8-17-16(20)19-13-5-3-4-6-14(13)22-10-9-21-2/h3-6,11H,7-10H2,1-2H3,(H2,17,19,20)
• InChIKey: YPJHLOMZGKMOLD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.989488
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7209648
• LogD (pH = 7.4): 1.7212409
• Log P: 1.7212552
• 摩尔折射率: 90.44 cm^3
• 极化性: 34.24734 Å^3
• 极化表面积: 72.48 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.33
• LOG S: -3.64
• 极化表面积: 72.48 Å^2
• 可自由旋转的化学键: 8