3-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-1-[2-(4-methoxyphenyl)ethyl]-3-methylurea

• ChemBase编号: 855746
• 分子式: C18H25N3O2S
• 平均质量: 347.475
• 单一同位素质量: 347.16674806
• SMILES: c1(nc(sc1C)C)C(N(C(=O)NCCc1ccc(cc1)OC)C)C
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)N(C(c1nc(sc1C)C)C)C
• InChI: InChI=1S/C18H25N3O2S/c1-12(17-13(2)24-14(3)20-17)21(4)18(22)19-11-10-15-6-8-16(23-5)9-7-15/h6-9,12H,10-11H2,1-5H3,(H,19,22)
• InChIKey: CPMAUMPXZJIFBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-1-[2-(4-methoxyphenyl)ethyl]-3-methylurea
• IUPAC传统名: 3-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-1-[2-(4-methoxyphenyl)ethyl]-3-methylurea
• 别名: N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-N'-[2-(4-methoxyphenyl)ethyl]-N-methylurea

理论计算性质

JChem

• Acid pKa: 15.042901
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9618073
• LogD (pH = 7.4): 2.9650435
• Log P: 2.965085
• 摩尔折射率: 96.9532 cm^3
• 极化性: 37.133568 Å^3
• 极化表面积: 54.46 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: 3
• 质子供体: 1
• Log P: 3.05
• LOG S: -4.34
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6