3-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-1-[4-(oxolan-2-ylmethoxy)phenyl]urea

• ChemBase编号: 607605
• 分子式: C19H25N3O3S
• 平均质量: 375.4851
• 单一同位素质量: 375.16166268
• SMILES: n1c(sc(c1C)C)CCNC(=O)Nc1ccc(OCC2OCCC2)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)OCC1CCCO1)NCCc1sc(c(n1)C)C
• InChI: InChI=1S/C19H25N3O3S/c1-13-14(2)26-18(21-13)9-10-20-19(23)22-15-5-7-16(8-6-15)25-12-17-4-3-11-24-17/h5-8,17H,3-4,9-12H2,1-2H3,(H2,20,22,23)
• InChIKey: VMUKTLMQRYWPIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-1-[4-(oxolan-2-ylmethoxy)phenyl]urea
• IUPAC传统名: 3-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-1-[4-(oxolan-2-ylmethoxy)phenyl]urea
• 别名: N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-N'-[4-(tetrahydrofuran-2-ylmethoxy)phenyl]urea

理论计算性质

JChem

• Acid pKa: 14.2070055
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8315113
• LogD (pH = 7.4): 2.8326657
• Log P: 2.8326805
• 摩尔折射率: 102.7075 cm^3
• 极化性: 38.950974 Å^3
• 极化表面积: 72.48 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: 2
• Log P: 2.7
• LOG S: -4.24
• 极化表面积: 72.48 Å^2
• 可自由旋转的化学键: 7