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

• ChemBase编号: 590021
• 分子式: C20H26N4O2S
• 平均质量: 386.51104
• 单一同位素质量: 386.17764709
• SMILES: n1c(scc1C)C(NC(=O)Nc1cc(C(=O)N2CCCCCC2)ccc1)C
• Canonical SMILES: O=C(NC(c1scc(n1)C)C)Nc1cccc(c1)C(=O)N1CCCCCC1
• InChI: InChI=1S/C20H26N4O2S/c1-14-13-27-18(21-14)15(2)22-20(26)23-17-9-7-8-16(12-17)19(25)24-10-5-3-4-6-11-24/h7-9,12-13,15H,3-6,10-11H2,1-2H3,(H2,22,23,26)
• InChIKey: VFEXKDDAAORWMB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.153397
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8504531
• LogD (pH = 7.4): 2.8505783
• Log P: 2.8505807
• 摩尔折射率: 108.3426 cm^3
• 极化性: 40.4858 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.08
• LOG S: -4.65
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 4