1-(dimethyl-1,2-oxazol-4-yl)-3-(2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)urea

• ChemBase编号: 836360
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c1(c(onc1C)C)NC(=O)NCc1cc2c3c([nH]c2cc1)CCCC3
• Canonical SMILES: O=C(Nc1c(C)noc1C)NCc1ccc2c(c1)c1CCCCc1[nH]2
• InChI: InChI=1S/C19H22N4O2/c1-11-18(12(2)25-23-11)22-19(24)20-10-13-7-8-17-15(9-13)14-5-3-4-6-16(14)21-17/h7-9,21H,3-6,10H2,1-2H3,(H2,20,22,24)
• InChIKey: JCDGSCNSRWSCDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(dimethyl-1,2-oxazol-4-yl)-3-(2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)urea
• IUPAC传统名: 1-(dimethyl-1,2-oxazol-4-yl)-3-(6,7,8,9-tetrahydro-5H-carbazol-3-ylmethyl)urea
• 别名: N-(3,5-dimethylisoxazol-4-yl)-N'-(2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 10.784048
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 2.8361306
• LogD (pH = 7.4): 2.8359761
• Log P: 2.8361466
• 摩尔折射率: 98.8904 cm^3
• 极化性: 37.120922 Å^3
• 极化表面积: 82.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 3.28
• LOG S: -4.46
• 极化表面积: 82.95 Å^2
• 可自由旋转的化学键: 3