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

• ChemBase编号: 386583
• 分子式: C23H32FN3O2
• 平均质量: 401.5174832
• 单一同位素质量: 401.2478555
• SMILES: c1(cc(no1)C(C)C)C(=O)N(CC1CN(CCc2cc(F)ccc2)CCC1)CC
• Canonical SMILES: CCN(C(=O)c1onc(c1)C(C)C)CC1CCCN(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C23H32FN3O2/c1-4-27(23(28)22-14-21(17(2)3)25-29-22)16-19-8-6-11-26(15-19)12-10-18-7-5-9-20(24)13-18/h5,7,9,13-14,17,19H,4,6,8,10-12,15-16H2,1-3H3
• InChIKey: GDHNZENQYKGEIG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1003213
• LogD (pH = 7.4): 2.8522685
• Log P: 3.9722848
• 摩尔折射率: 114.5451 cm^3
• 极化性: 42.991493 Å^3
• 极化表面积: 49.58 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: 4
• 质子供体: 0
• Log P: 3.58
• LOG S: -4.48
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 6