1-{1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}-3-(3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-5-yl)urea

• ChemBase编号: 431803
• 分子式: C17H22N6O4
• 平均质量: 374.39438
• 单一同位素质量: 374.17025321
• SMILES: c1(=O)n(c2c(o1)ccc(c2)NC(=O)NC(c1n(cnn1)CCCOC)C)C
• Canonical SMILES: COCCCn1cnnc1C(NC(=O)Nc1ccc2c(c1)n(C)c(=O)o2)C
• InChI: InChI=1S/C17H22N6O4/c1-11(15-21-18-10-23(15)7-4-8-26-3)19-16(24)20-12-5-6-14-13(9-12)22(2)17(25)27-14/h5-6,9-11H,4,7-8H2,1-3H3,(H2,19,20,24)
• InChIKey: BCZOUNIUJPFQFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}-3-(3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-5-yl)urea
• IUPAC传统名: 1-{1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl}-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)urea
• 别名: N-{1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}-N'-(3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-5-yl)urea

理论计算性质

JChem

• Acid pKa: 13.5007
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.15243535
• LogD (pH = 7.4): -0.15232572
• Log P: -0.15232399
• 摩尔折射率: 100.2266 cm^3
• 极化性: 36.62503 Å^3
• 极化表面积: 110.61 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.31
• LOG S: -3.5
• 极化表面积: 116.21 Å^2
• 可自由旋转的化学键: 7