N-methyl-5-{[({[1-(4-methylphenyl)ethyl]carbamoyl}methyl)amino]methyl}furan-2-carboxamide

• ChemBase编号: 367216
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: c1(oc(cc1)CNCC(=O)NC(c1ccc(cc1)C)C)C(=O)NC
• Canonical SMILES: CNC(=O)c1ccc(o1)CNCC(=O)NC(c1ccc(cc1)C)C
• InChI: InChI=1S/C18H23N3O3/c1-12-4-6-14(7-5-12)13(2)21-17(22)11-20-10-15-8-9-16(24-15)18(23)19-3/h4-9,13,20H,10-11H2,1-3H3,(H,19,23)(H,21,22)
• InChIKey: MOOSUTOIBBFCPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-{[({[1-(4-methylphenyl)ethyl]carbamoyl}methyl)amino]methyl}furan-2-carboxamide
• IUPAC传统名: N-methyl-5-{[({[1-(4-methylphenyl)ethyl]carbamoyl}methyl)amino]methyl}furan-2-carboxamide
• 别名: N-methyl-5-{[(2-{[1-(4-methylphenyl)ethyl]amino}-2-oxoethyl)amino]methyl}-2-furamide

理论计算性质

JChem

• Acid pKa: 13.510722
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.050728608
• LogD (pH = 7.4): 1.0779533
• Log P: 1.1353451
• 摩尔折射率: 92.4256 cm^3
• 极化性: 35.176945 Å^3
• 极化表面积: 83.37 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: 4
• 质子供体: 3
• Log P: 1.2
• LOG S: -2.63
• 极化表面积: 83.37 Å^2
• 可自由旋转的化学键: 7