3-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-1-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)urea

• ChemBase编号: 750252
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: n1c(n(nc1C)CCCNC(=O)Nc1cc2c(oc(=O)cc2C)cc1C)C
• Canonical SMILES: O=C(Nc1cc2c(C)cc(=O)oc2cc1C)NCCCn1nc(nc1C)C
• InChI: InChI=1S/C19H23N5O3/c1-11-9-18(25)27-17-8-12(2)16(10-15(11)17)22-19(26)20-6-5-7-24-14(4)21-13(3)23-24/h8-10H,5-7H2,1-4H3,(H2,20,22,26)
• InChIKey: LDYZJHRZJVBYHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-1-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)urea
• IUPAC传统名: 3-[3-(dimethyl-1,2,4-triazol-1-yl)propyl]-1-(4,7-dimethyl-2-oxochromen-6-yl)urea
• 别名: N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-N'-[3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)propyl]urea

理论计算性质

JChem

• Acid pKa: 13.992372
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.081032
• LogD (pH = 7.4): 2.0819728
• Log P: 2.081985
• 摩尔折射率: 115.4052 cm^3
• 极化性: 38.080982 Å^3
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.76
• LOG S: -3.4
• 极化表面积: 102.05 Å^2
• 可自由旋转的化学键: 5