3-{[3-(ethoxymethyl)-1-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase编号: 405796
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c1(n(nc(n1)COCC)C1CCN(CC1)C)Cn1c(=O)oc2c1cccc2
• Canonical SMILES: CCOCc1nn(c(n1)Cn1c(=O)oc2c1cccc2)C1CCN(CC1)C
• InChI: InChI=1S/C19H25N5O3/c1-3-26-13-17-20-18(24(21-17)14-8-10-22(2)11-9-14)12-23-15-6-4-5-7-16(15)27-19(23)25/h4-7,14H,3,8-13H2,1-2H3
• InChIKey: SCKLPTCDLGPVFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-(ethoxymethyl)-1-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC传统名: 3-{[5-(ethoxymethyl)-2-(1-methylpiperidin-4-yl)-1,2,4-triazol-3-yl]methyl}-1,3-benzoxazol-2-one
• 别名: 3-{[3-(ethoxymethyl)-1-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}-1,3-benzoxazol-2(3H)-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.6551269
• LogD (pH = 7.4): 0.11233811
• Log P: 1.326514
• 摩尔折射率: 112.6747 cm^3
• 极化性: 38.67639 Å^3
• 极化表面积: 72.72 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: 6
• 质子供体: 0
• Log P: 1.72
• LOG S: -2.37
• 极化表面积: 78.32 Å^2
• 可自由旋转的化学键: 6