2-[(3-methoxyphenyl)amino]-N-methyl-N-[2-(pyridin-2-yl)ethyl]butanamide

• ChemBase编号: 772644
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: C(=O)(C(Nc1cc(OC)ccc1)CC)N(CCc1ncccc1)C
• Canonical SMILES: CCC(C(=O)N(CCc1ccccn1)C)Nc1cccc(c1)OC
• InChI: InChI=1S/C19H25N3O2/c1-4-18(21-16-9-7-10-17(14-16)24-3)19(23)22(2)13-11-15-8-5-6-12-20-15/h5-10,12,14,18,21H,4,11,13H2,1-3H3
• InChIKey: XTBVCXQCUYBPAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-methoxyphenyl)amino]-N-methyl-N-[2-(pyridin-2-yl)ethyl]butanamide
• IUPAC传统名: 2-[(3-methoxyphenyl)amino]-N-methyl-N-[2-(pyridin-2-yl)ethyl]butanamide
• 别名: 2-[(3-methoxyphenyl)amino]-N-methyl-N-(2-pyridin-2-ylethyl)butanamide

理论计算性质

JChem

• Acid pKa: 15.664496
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.279171
• LogD (pH = 7.4): 2.3227308
• Log P: 2.3233175
• 摩尔折射率: 96.066 cm^3
• 极化性: 36.780052 Å^3
• 极化表面积: 54.46 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: 3
• 质子供体: 1
• Log P: 2.51
• LOG S: -2.43
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 8