2-[(3-methoxyphenyl)amino]-N-[2-methyl-2-(morpholin-4-yl)propyl]butanamide

• ChemBase编号: 503192
• 分子式: C19H31N3O3
• 平均质量: 349.46774
• 单一同位素质量: 349.23654187
• SMILES: N1(C(CNC(=O)C(Nc2cc(OC)ccc2)CC)(C)C)CCOCC1
• Canonical SMILES: CCC(C(=O)NCC(N1CCOCC1)(C)C)Nc1cccc(c1)OC
• InChI: InChI=1S/C19H31N3O3/c1-5-17(21-15-7-6-8-16(13-15)24-4)18(23)20-14-19(2,3)22-9-11-25-12-10-22/h6-8,13,17,21H,5,9-12,14H2,1-4H3,(H,20,23)
• InChIKey: SVRAIJLEJLJRJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-methoxyphenyl)amino]-N-[2-methyl-2-(morpholin-4-yl)propyl]butanamide
• IUPAC传统名: 2-[(3-methoxyphenyl)amino]-N-[2-methyl-2-(morpholin-4-yl)propyl]butanamide
• 别名: 2-[(3-methoxyphenyl)amino]-N-(2-methyl-2-morpholin-4-ylpropyl)butanamide

理论计算性质

JChem

• Acid pKa: 15.580708
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.61317766
• LogD (pH = 7.4): 1.7036769
• Log P: 1.7716519
• 摩尔折射率: 100.687 cm^3
• 极化性: 38.7842 Å^3
• 极化表面积: 62.83 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: 2
• Log P: 2.79
• LOG S: -4.13
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 8