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

• ChemBase编号: 843764
• 分子式: C25H25N5O3S
• 平均质量: 475.5627
• 单一同位素质量: 475.16781069
• SMILES: n1(c(=O)oc2c1cccc2)CC(=O)N1CC(c2nc(ncc2C)SCc2cnccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nc(SCc2cccnc2)ncc1C)Cn1c(=O)oc2c1cccc2
• InChI: InChI=1S/C25H25N5O3S/c1-17-12-27-24(34-16-18-6-4-10-26-13-18)28-23(17)19-7-5-11-29(14-19)22(31)15-30-20-8-2-3-9-21(20)33-25(30)32/h2-4,6,8-10,12-13,19H,5,7,11,14-16H2,1H3
• InChIKey: MPHKDRDDIFAHBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3-{5-methyl-2-[(pyridin-3-ylmethyl)sulfanyl]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-ylmethyl)sulfanyl]pyrimidin-4-yl}piperidin-1-yl)-2-oxoethyl]-1,3-benzoxazol-2-one
• 别名: 3-[2-(3-{5-methyl-2-[(3-pyridinylmethyl)thio]-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): 3.0930636
• LogD (pH = 7.4): 3.1699042
• Log P: 3.1710021
• 摩尔折射率: 130.2293 cm^3
• 极化性: 49.871223 Å^3
• 极化表面积: 88.52 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: 2.49
• LOG S: -5.18
• 极化表面积: 94.12 Å^2
• 可自由旋转的化学键: 6