1-(4-{2-[4-(3-{[methyl(1,2-oxazol-3-ylmethyl)amino]methyl}phenoxy)piperidin-1-yl]-2-oxoethyl}phenyl)imidazolidin-2-one

• ChemBase编号: 693975
• 分子式: C28H33N5O4
• 平均质量: 503.59272
• 单一同位素质量: 503.25325456
• SMILES: C1(=O)N(c2ccc(CC(=O)N3CCC(Oc4cc(CN(Cc5nocc5)C)ccc4)CC3)cc2)CCN1
• Canonical SMILES: CN(Cc1nocc1)Cc1cccc(c1)OC1CCN(CC1)C(=O)Cc1ccc(cc1)N1CCNC1=O
• InChI: InChI=1S/C28H33N5O4/c1-31(20-23-11-16-36-30-23)19-22-3-2-4-26(17-22)37-25-9-13-32(14-10-25)27(34)18-21-5-7-24(8-6-21)33-15-12-29-28(33)35/h2-8,11,16-17,25H,9-10,12-15,18-20H2,1H3,(H,29,35)
• InChIKey: VIMCNURIACBQIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{2-[4-(3-{[methyl(1,2-oxazol-3-ylmethyl)amino]methyl}phenoxy)piperidin-1-yl]-2-oxoethyl}phenyl)imidazolidin-2-one
• IUPAC传统名: 1-(4-{2-[4-(3-{[methyl(1,2-oxazol-3-ylmethyl)amino]methyl}phenoxy)piperidin-1-yl]-2-oxoethyl}phenyl)imidazolidin-2-one
• 别名: 1-(4-{2-[4-(3-{[(3-isoxazolylmethyl)(methyl)amino]methyl}phenoxy)-1-piperidinyl]-2-oxoethyl}phenyl)-2-imidazolidinone

理论计算性质

JChem

• Acid pKa: 15.585336
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.69617337
• LogD (pH = 7.4): 1.7707828
• Log P: 1.835884
• 摩尔折射率: 140.6238 cm^3
• 极化性: 53.726967 Å^3
• 极化表面积: 91.15 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.21
• LOG S: -4.7
• 极化表面积: 91.15 Å^2
• 可自由旋转的化学键: 9