1-methyl-3-{4-[3-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)phenoxy]piperidine-1-carbonyl}-1,4-dihydroquinolin-4-one

• ChemBase编号: 355206
• 分子式: C28H31N5O4
• 平均质量: 501.57684
• 单一同位素质量: 501.2376045
• SMILES: c1(c(=O)c2c(n(c1)C)cccc2)C(=O)N1CCC(Oc2cc(CN(Cc3nonc3C)C)ccc2)CC1
• Canonical SMILES: CN(Cc1nonc1C)Cc1cccc(c1)OC1CCN(CC1)C(=O)c1cn(C)c2c(c1=O)cccc2
• InChI: InChI=1S/C28H31N5O4/c1-19-25(30-37-29-19)18-31(2)16-20-7-6-8-22(15-20)36-21-11-13-33(14-12-21)28(35)24-17-32(3)26-10-5-4-9-23(26)27(24)34/h4-10,15,17,21H,11-14,16,18H2,1-3H3
• InChIKey: LOUPGNQVDOPVHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-{4-[3-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)phenoxy]piperidine-1-carbonyl}-1,4-dihydroquinolin-4-one
• IUPAC传统名: 1-methyl-3-{4-[3-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)phenoxy]piperidine-1-carbonyl}quinolin-4-one
• 别名: 1-methyl-3-({4-[3-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)phenoxy]-1-piperidinyl}carbonyl)-4(1H)-quinolinone

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.1532615
• LogD (pH = 7.4): 2.0887713
• Log P: 2.1332834
• 摩尔折射率: 142.5228 cm^3
• 极化性: 53.238926 Å^3
• 极化表面积: 92.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.35
• LOG S: -4.02
• 极化表面积: 93.7 Å^2
• 可自由旋转的化学键: 7