5-cyclopropyl-N-[2-(dimethylamino)ethyl]-N-({1-[(2-methoxyphenyl)methyl]piperidin-3-yl}methyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 438017
• 分子式: C25H36N4O3
• 平均质量: 440.57834
• 单一同位素质量: 440.27874103
• SMILES: c1(noc(c1)C1CC1)C(=O)N(CC1CN(Cc2c(OC)cccc2)CCC1)CCN(C)C
• Canonical SMILES: COc1ccccc1CN1CCCC(C1)CN(C(=O)c1noc(c1)C1CC1)CCN(C)C
• InChI: InChI=1S/C25H36N4O3/c1-27(2)13-14-29(25(30)22-15-24(32-26-22)20-10-11-20)17-19-7-6-12-28(16-19)18-21-8-4-5-9-23(21)31-3/h4-5,8-9,15,19-20H,6-7,10-14,16-18H2,1-3H3
• InChIKey: UDFIPXDFFNITTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-N-[2-(dimethylamino)ethyl]-N-({1-[(2-methoxyphenyl)methyl]piperidin-3-yl}methyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-cyclopropyl-N-[2-(dimethylamino)ethyl]-N-({1-[(2-methoxyphenyl)methyl]piperidin-3-yl}methyl)-1,2-oxazole-3-carboxamide
• 别名: 5-cyclopropyl-N-[2-(dimethylamino)ethyl]-N-{[1-(2-methoxybenzyl)-3-piperidinyl]methyl}-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.8108008
• LogD (pH = 7.4): 0.7164552
• Log P: 2.7593746
• 摩尔折射率: 127.6081 cm^3
• 极化性: 48.56271 Å^3
• 极化表面积: 62.05 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.59
• LOG S: -2.55
• 极化表面积: 62.05 Å^2
• 可自由旋转的化学键: 8