methyl(2-phenylethyl)({3-[2-(propan-2-yl)-2,5-dihydro-1H-pyrrole-1-carbonyl]-1,2-oxazol-5-yl}methyl)amine

• ChemBase编号: 504745
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: c1(C(=O)N2C(C=CC2)C(C)C)noc(c1)CN(CCc1ccccc1)C
• Canonical SMILES: CN(Cc1onc(c1)C(=O)N1CC=CC1C(C)C)CCc1ccccc1
• InChI: InChI=1S/C21H27N3O2/c1-16(2)20-10-7-12-24(20)21(25)19-14-18(26-22-19)15-23(3)13-11-17-8-5-4-6-9-17/h4-10,14,16,20H,11-13,15H2,1-3H3
• InChIKey: DRAHQPQLXHFHAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl(2-phenylethyl)({3-[2-(propan-2-yl)-2,5-dihydro-1H-pyrrole-1-carbonyl]-1,2-oxazol-5-yl}methyl)amine
• IUPAC传统名: {[3-(2-isopropyl-2,5-dihydropyrrole-1-carbonyl)-1,2-oxazol-5-yl]methyl}(methyl)(2-phenylethyl)amine
• 别名: ({3-[(2-isopropyl-2,5-dihydro-1H-pyrrol-1-yl)carbonyl]isoxazol-5-yl}methyl)methyl(2-phenylethyl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3088061
• LogD (pH = 7.4): 3.0322754
• Log P: 3.555927
• 摩尔折射率: 105.5516 cm^3
• 极化性: 39.47994 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.79
• LOG S: -3.31
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 7