N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-[3-(dimethylamino)propyl]-5-methyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 618443
• 分子式: C25H36N4O2
• 平均质量: 424.57894
• 单一同位素质量: 424.28382641
• SMILES: c1(noc(c1)C)C(=O)N(CC1CCN(C2Cc3c(C2)cccc3)CC1)CCCN(C)C
• Canonical SMILES: CN(CCCN(C(=O)c1noc(c1)C)CC1CCN(CC1)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C25H36N4O2/c1-19-15-24(26-31-19)25(30)29(12-6-11-27(2)3)18-20-9-13-28(14-10-20)23-16-21-7-4-5-8-22(21)17-23/h4-5,7-8,15,20,23H,6,9-14,16-18H2,1-3H3
• InChIKey: GDXAEVZWIWIQKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-[3-(dimethylamino)propyl]-5-methyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-[3-(dimethylamino)propyl]-5-methyl-1,2-oxazole-3-carboxamide
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]methyl}-N-[3-(dimethylamino)propyl]-5-methyl-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.8148992
• LogD (pH = 7.4): -1.117367
• Log P: 2.8999963
• 摩尔折射率: 126.6505 cm^3
• 极化性: 47.732384 Å^3
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.66
• LOG S: -3.1
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 7