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

• ChemBase编号: 373880
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: c1(n(c(nn1)CO)C)C1CN(CCn2c(=O)oc3c2cccc3)CCC1
• Canonical SMILES: OCc1nnc(n1C)C1CCCN(C1)CCn1c(=O)oc2c1cccc2
• InChI: InChI=1S/C18H23N5O3/c1-21-16(12-24)19-20-17(21)13-5-4-8-22(11-13)9-10-23-14-6-2-3-7-15(14)26-18(23)25/h2-3,6-7,13,24H,4-5,8-12H2,1H3
• InChIKey: IDWLVZKOEMKDJP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.828287
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.2351387
• LogD (pH = 7.4): -0.47315636
• Log P: 0.21358265
• 摩尔折射率: 97.6927 cm^3
• 极化性: 36.706234 Å^3
• 极化表面积: 83.72 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: 6
• 质子供体: 1
• Log P: 0.77
• LOG S: -1.46
• 极化表面积: 89.32 Å^2
• 可自由旋转的化学键: 5