N-(2-methoxyethyl)-N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-3-(1,2-oxazolidin-2-yl)propanamide

• ChemBase编号: 676177
• 分子式: C23H37N3O4
• 平均质量: 419.55758
• 单一同位素质量: 419.27840668
• SMILES: C(=O)(CCN1OCCC1)N(CC1CCN(Cc2c(OC)cccc2)CC1)CCOC
• Canonical SMILES: COCCN(C(=O)CCN1CCCO1)CC1CCN(CC1)Cc1ccccc1OC
• InChI: InChI=1S/C23H37N3O4/c1-28-17-15-25(23(27)10-14-26-11-5-16-30-26)18-20-8-12-24(13-9-20)19-21-6-3-4-7-22(21)29-2/h3-4,6-7,20H,5,8-19H2,1-2H3
• InChIKey: ZKHUSRVLOXXWKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-3-(1,2-oxazolidin-2-yl)propanamide
• IUPAC传统名: N-(2-methoxyethyl)-N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-3-(1,2-oxazolidin-2-yl)propanamide
• 别名: 3-(2-isoxazolidinyl)-N-{[1-(2-methoxybenzyl)-4-piperidinyl]methyl}-N-(2-methoxyethyl)propanamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.739562
• LogD (pH = 7.4): 0.025352633
• Log P: 1.054308
• 摩尔折射率: 118.6247 cm^3
• 极化性: 46.498276 Å^3
• 极化表面积: 54.48 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.8
• LOG S: -0.07
• 极化表面积: 54.48 Å^2
• 可自由旋转的化学键: 9