3-{[1-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-1H-1,2,3-triazol-4-yl]methyl}-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase编号: 455809
• 分子式: C20H20N6O2
• 平均质量: 376.4118
• 单一同位素质量: 376.16477391
• SMILES: n1(c(=O)oc2c1cccc2)Cc1nnn(c1)CCc1nc2c(c(n1)C)CCC2
• Canonical SMILES: Cc1nc(CCn2nnc(c2)Cn2c(=O)oc3c2cccc3)nc2c1CCC2
• InChI: InChI=1S/C20H20N6O2/c1-13-15-5-4-6-16(15)22-19(21-13)9-10-25-11-14(23-24-25)12-26-17-7-2-3-8-18(17)28-20(26)27/h2-3,7-8,11H,4-6,9-10,12H2,1H3
• InChIKey: MIKOCWFHDLQKFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-1H-1,2,3-triazol-4-yl]methyl}-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC传统名: 3-{[1-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-1,2,3-triazol-4-yl]methyl}-1,3-benzoxazol-2-one
• 别名: 3-({1-[2-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)ethyl]-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): 2.324664
• LogD (pH = 7.4): 2.3285482
• Log P: 2.3285978
• 摩尔折射率: 113.2668 cm^3
• 极化性: 38.44086 Å^3
• 极化表面积: 86.03 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: 1.98
• LOG S: -3.63
• 极化表面积: 91.63 Å^2
• 可自由旋转的化学键: 5