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

• ChemBase编号: 456304
• 分子式: C16H17N5O3
• 平均质量: 327.33788
• 单一同位素质量: 327.13313943
• SMILES: n1(c(=O)oc2c1cccc2)Cc1nnn(c1)CC1ON=C(C1)CC
• Canonical SMILES: CCC1=NOC(C1)Cn1nnc(c1)Cn1c(=O)oc2c1cccc2
• InChI: InChI=1S/C16H17N5O3/c1-2-11-7-13(24-18-11)10-20-8-12(17-19-20)9-21-14-5-3-4-6-15(14)23-16(21)22/h3-6,8,13H,2,7,9-10H2,1H3
• InChIKey: CBNHUTHLWMSUMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({1-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-1H-1,2,3-triazol-4-yl}methyl)-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC传统名: 3-({1-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-1,2,3-triazol-4-yl}methyl)-1,3-benzoxazol-2-one
• 别名: 3-({1-[(3-ethyl-4,5-dihydroisoxazol-5-yl)methyl]-1H-1,2,3-triazol-4-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): 2.067706
• LogD (pH = 7.4): 2.06944
• Log P: 2.069462
• 摩尔折射率: 95.6981 cm^3
• 极化性: 32.400124 Å^3
• 极化表面积: 81.84 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: 0
• Log P: 1.68
• LOG S: -3.02
• 极化表面积: 87.44 Å^2
• 可自由旋转的化学键: 5