1-methyl-3-[3-(4-{[methyl(1,2-oxazol-3-ylmethyl)amino]methyl}phenoxymethyl)piperidine-1-carbonyl]-1,4-dihydroquinolin-4-one

• ChemBase编号: 592335
• 分子式: C29H32N4O4
• 平均质量: 500.58878
• 单一同位素质量: 500.24235552
• SMILES: c1(C(=O)N2CC(COc3ccc(CN(Cc4nocc4)C)cc3)CCC2)c(=O)c2c(n(c1)C)cccc2
• Canonical SMILES: CN(Cc1nocc1)Cc1ccc(cc1)OCC1CCCN(C1)C(=O)c1cn(C)c2c(c1=O)cccc2
• InChI: InChI=1S/C29H32N4O4/c1-31(18-23-13-15-37-30-23)16-21-9-11-24(12-10-21)36-20-22-6-5-14-33(17-22)29(35)26-19-32(2)27-8-4-3-7-25(27)28(26)34/h3-4,7-13,15,19,22H,5-6,14,16-18,20H2,1-2H3
• InChIKey: WYSFLRLNHGKFAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-[3-(4-{[methyl(1,2-oxazol-3-ylmethyl)amino]methyl}phenoxymethyl)piperidine-1-carbonyl]-1,4-dihydroquinolin-4-one
• IUPAC传统名: 1-methyl-3-[3-(4-{[methyl(1,2-oxazol-3-ylmethyl)amino]methyl}phenoxymethyl)piperidine-1-carbonyl]quinolin-4-one
• 别名: 3-({3-[(4-{[(3-isoxazolylmethyl)(methyl)amino]methyl}phenoxy)methyl]-1-piperidinyl}carbonyl)-1-methyl-4(1H)-quinolinone

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.0540214
• LogD (pH = 7.4): 3.2005503
• Log P: 3.2797709
• 摩尔折射率: 143.7219 cm^3
• 极化性: 54.17609 Å^3
• 极化表面积: 79.12 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.71
• LOG S: -4.54
• 极化表面积: 80.81 Å^2
• 可自由旋转的化学键: 8