2-[(3-methoxyphenyl)amino]-N-[2-(N-methylmethanesulfonamido)ethyl]butanamide

• ChemBase编号: 637108
• 分子式: C15H25N3O4S
• 平均质量: 343.4417
• 单一同位素质量: 343.1565773
• SMILES: S(=O)(=O)(N(CCNC(=O)C(Nc1cc(OC)ccc1)CC)C)C
• Canonical SMILES: CCC(C(=O)NCCN(S(=O)(=O)C)C)Nc1cccc(c1)OC
• InChI: InChI=1S/C15H25N3O4S/c1-5-14(17-12-7-6-8-13(11-12)22-3)15(19)16-9-10-18(2)23(4,20)21/h6-8,11,14,17H,5,9-10H2,1-4H3,(H,16,19)
• InChIKey: AASDSDUOHAZMPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-methoxyphenyl)amino]-N-[2-(N-methylmethanesulfonamido)ethyl]butanamide
• IUPAC传统名: 2-[(3-methoxyphenyl)amino]-N-[2-(N-methylmethanesulfonamido)ethyl]butanamide
• 别名: 2-[(3-methoxyphenyl)amino]-N-{2-[methyl(methylsulfonyl)amino]ethyl}butanamide

理论计算性质

JChem

• Acid pKa: 15.134396
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.014858785
• LogD (pH = 7.4): 0.014932796
• Log P: 0.014933747
• 摩尔折射率: 90.4277 cm^3
• 极化性: 35.28604 Å^3
• 极化表面积: 87.74 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: 1.66
• LOG S: -3.12
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 8