4-methyl-N-{1-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidine-1-carbonyl]cyclopentyl}aniline

• ChemBase编号: 766727
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: N1(C(=O)C2(Nc3ccc(cc3)C)CCCC2)C(c2onc(c2)C)CCC1
• Canonical SMILES: Cc1ccc(cc1)NC1(CCCC1)C(=O)N1CCCC1c1onc(c1)C
• InChI: InChI=1S/C21H27N3O2/c1-15-7-9-17(10-8-15)22-21(11-3-4-12-21)20(25)24-13-5-6-18(24)19-14-16(2)23-26-19/h7-10,14,18,22H,3-6,11-13H2,1-2H3
• InChIKey: MXBMCJQLPIGBGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-{1-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidine-1-carbonyl]cyclopentyl}aniline
• IUPAC传统名: 4-methyl-N-{1-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidine-1-carbonyl]cyclopentyl}aniline
• 别名: (1-{[2-(3-methylisoxazol-5-yl)pyrrolidin-1-yl]carbonyl}cyclopentyl)(4-methylphenyl)amine

理论计算性质

JChem

• Acid pKa: 16.112045
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2655845
• LogD (pH = 7.4): 3.2666283
• Log P: 3.2666416
• 摩尔折射率: 103.181 cm^3
• 极化性: 38.73464 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.0
• LOG S: -4.34
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 4