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

• ChemBase编号: 593480
• 分子式: C19H26N4O2S
• 平均质量: 374.50034
• 单一同位素质量: 374.17764709
• SMILES: n1c(sc(c1C)C)CCNC(=O)Nc1ccc(CN2CCOCC2)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)CN1CCOCC1)NCCc1sc(c(n1)C)C
• InChI: InChI=1S/C19H26N4O2S/c1-14-15(2)26-18(21-14)7-8-20-19(24)22-17-5-3-16(4-6-17)13-23-9-11-25-12-10-23/h3-6H,7-13H2,1-2H3,(H2,20,22,24)
• InChIKey: CFJZPHOTGNHYCZ-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-(morpholin-4-ylmethyl)phenyl]urea
• IUPAC传统名: 3-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-1-[4-(morpholin-4-ylmethyl)phenyl]urea
• 别名: N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-N'-[4-(morpholin-4-ylmethyl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.569226
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.93810457
• LogD (pH = 7.4): 2.189264
• Log P: 2.2946591
• 摩尔折射率: 105.6068 cm^3
• 极化性: 39.778038 Å^3
• 极化表面积: 66.49 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: 2
• Log P: 2.18
• LOG S: -3.79
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 6