N-cyclopentyl-5-cyclopropyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 835836
• 分子式: C27H37N3O2
• 平均质量: 435.60158
• 单一同位素质量: 435.28857744
• SMILES: c1(C(=O)N(CC2CCN(CCc3c(C)cccc3)CC2)C2CCCC2)noc(c1)C1CC1
• Canonical SMILES: O=C(N(C1CCCC1)CC1CCN(CC1)CCc1ccccc1C)c1noc(c1)C1CC1
• InChI: InChI=1S/C27H37N3O2/c1-20-6-2-3-7-22(20)14-17-29-15-12-21(13-16-29)19-30(24-8-4-5-9-24)27(31)25-18-26(32-28-25)23-10-11-23/h2-3,6-7,18,21,23-24H,4-5,8-17,19H2,1H3
• InChIKey: OMCXWBRETKVWOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-5-cyclopropyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-cyclopentyl-5-cyclopropyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)-1,2-oxazole-3-carboxamide
• 别名: N-cyclopentyl-5-cyclopropyl-N-({1-[2-(2-methylphenyl)ethyl]-4-piperidinyl}methyl)-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6939559
• LogD (pH = 7.4): 3.132863
• Log P: 5.013629
• 摩尔折射率: 129.434 cm^3
• 极化性: 49.161655 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: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.51
• LOG S: -5.55
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 8