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

• ChemBase编号: 519132
• 分子式: C25H38N4O3
• 平均质量: 442.59422
• 单一同位素质量: 442.2943911
• SMILES: c1(cc(no1)C(C)C)C(=O)N(CC1CN(Cc2c(OC)cccc2)CCC1)CCN(C)C
• Canonical SMILES: COc1ccccc1CN1CCCC(C1)CN(C(=O)c1onc(c1)C(C)C)CCN(C)C
• InChI: InChI=1S/C25H38N4O3/c1-19(2)22-15-24(32-26-22)25(30)29(14-13-27(3)4)17-20-9-8-12-28(16-20)18-21-10-6-7-11-23(21)31-5/h6-7,10-11,15,19-20H,8-9,12-14,16-18H2,1-5H3
• InChIKey: UPEVVTFCRGFEGM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.5064104
• LogD (pH = 7.4): 1.0218124
• Log P: 3.045087
• 摩尔折射率: 129.3074 cm^3
• 极化性: 49.2876 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: 4.08
• LOG S: -2.41
• 极化表面积: 62.05 Å^2
• 可自由旋转的化学键: 7