2-[(3-methoxyphenyl)amino]-N-methyl-N-(quinolin-8-ylmethyl)butanamide

• ChemBase编号: 666972
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: C(=O)(N(Cc1c2ncccc2ccc1)C)C(Nc1cc(OC)ccc1)CC
• Canonical SMILES: COc1cccc(c1)NC(C(=O)N(Cc1cccc2c1nccc2)C)CC
• InChI: InChI=1S/C22H25N3O2/c1-4-20(24-18-11-6-12-19(14-18)27-3)22(26)25(2)15-17-9-5-8-16-10-7-13-23-21(16)17/h5-14,20,24H,4,15H2,1-3H3
• InChIKey: FEXMCAXZBHHLFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-methoxyphenyl)amino]-N-methyl-N-(quinolin-8-ylmethyl)butanamide
• IUPAC传统名: 2-[(3-methoxyphenyl)amino]-N-methyl-N-(quinolin-8-ylmethyl)butanamide
• 别名: 2-[(3-methoxyphenyl)amino]-N-methyl-N-(quinolin-8-ylmethyl)butanamide

理论计算性质

JChem

• Acid pKa: 15.663745
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.363009
• LogD (pH = 7.4): 3.3799393
• Log P: 3.3801599
• 摩尔折射率: 107.967 cm^3
• 极化性: 42.480965 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.5
• LOG S: -4.84
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7