3-(2-{3-[5-methyl-2-(pyridin-3-yl)pyrimidin-4-yl]piperidin-1-yl}-2-oxoethyl)-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase编号: 591357
• 分子式: C24H23N5O3
• 平均质量: 429.47112
• 单一同位素质量: 429.18008962
• SMILES: n1(c(=O)oc2c1cccc2)CC(=O)N1CC(c2nc(ncc2C)c2cnccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nc(ncc1C)c1cccnc1)Cn1c(=O)oc2c1cccc2
• InChI: InChI=1S/C24H23N5O3/c1-16-12-26-23(17-6-4-10-25-13-17)27-22(16)18-7-5-11-28(14-18)21(30)15-29-19-8-2-3-9-20(19)32-24(29)31/h2-4,6,8-10,12-13,18H,5,7,11,14-15H2,1H3
• InChIKey: WOQSMMRVEBHMCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{3-[5-methyl-2-(pyridin-3-yl)pyrimidin-4-yl]piperidin-1-yl}-2-oxoethyl)-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC传统名: 3-(2-{3-[5-methyl-2-(pyridin-3-yl)pyrimidin-4-yl]piperidin-1-yl}-2-oxoethyl)-1,3-benzoxazol-2-one
• 别名: 3-(2-{3-[5-methyl-2-(3-pyridinyl)-4-pyrimidinyl]-1-piperidinyl}-2-oxoethyl)-1,3-benzoxazol-2(3H)-one

理论计算性质

JChem

• Acid pKa: 15.187324
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.5180836
• LogD (pH = 7.4): 2.5268953
• Log P: 2.527009
• 摩尔折射率: 128.2737 cm^3
• 极化性: 45.63032 Å^3
• 极化表面积: 88.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.93
• LOG S: -3.83
• 极化表面积: 94.12 Å^2
• 可自由旋转的化学键: 4