3-({2-[methyl(2-phenylethyl)amino]ethyl}carbamoyl)benzoic acid

• ChemBase编号: 318249
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: C(=O)(c1cc(C(=O)O)ccc1)NCCN(CCc1ccccc1)C
• Canonical SMILES: CN(CCc1ccccc1)CCNC(=O)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C19H22N2O3/c1-21(12-10-15-6-3-2-4-7-15)13-11-20-18(22)16-8-5-9-17(14-16)19(23)24/h2-9,14H,10-13H2,1H3,(H,20,22)(H,23,24)
• InChIKey: CWJPOTAKEUBUJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({2-[methyl(2-phenylethyl)amino]ethyl}carbamoyl)benzoic acid
• IUPAC传统名: 3-({2-[methyl(2-phenylethyl)amino]ethyl}carbamoyl)benzoic acid
• 别名: 3-[({2-[methyl(2-phenylethyl)amino]ethyl}amino)carbonyl]benzoic acid

理论计算性质

JChem

• Acid pKa: 3.8834317
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.002952867
• LogD (pH = 7.4): -0.017316705
• Log P: 0.007992655
• 摩尔折射率: 94.676 cm^3
• 极化性: 35.732956 Å^3
• 极化表面积: 69.64 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: 2.95
• LOG S: -4.1
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 8