2-[(3-methoxyphenyl)amino]-N-[4-(pyrrolidin-1-yl)butyl]butanamide

• ChemBase编号: 631292
• 分子式: C19H31N3O2
• 平均质量: 333.46834
• 单一同位素质量: 333.24162725
• SMILES: C(=O)(C(Nc1cc(OC)ccc1)CC)NCCCCN1CCCC1
• Canonical SMILES: CCC(C(=O)NCCCCN1CCCC1)Nc1cccc(c1)OC
• InChI: InChI=1S/C19H31N3O2/c1-3-18(21-16-9-8-10-17(15-16)24-2)19(23)20-11-4-5-12-22-13-6-7-14-22/h8-10,15,18,21H,3-7,11-14H2,1-2H3,(H,20,23)
• InChIKey: AMEAZAMJRPDTJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-methoxyphenyl)amino]-N-[4-(pyrrolidin-1-yl)butyl]butanamide
• IUPAC传统名: 2-[(3-methoxyphenyl)amino]-N-[4-(pyrrolidin-1-yl)butyl]butanamide
• 别名: 2-[(3-methoxyphenyl)amino]-N-(4-pyrrolidin-1-ylbutyl)butanamide

理论计算性质

JChem

• Acid pKa: 15.678991
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1656109
• LogD (pH = 7.4): -0.12244265
• Log P: 2.2761204
• 摩尔折射率: 99.6065 cm^3
• 极化性: 38.091785 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.66
• LOG S: -3.91
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 10