2-methoxy-N-methyl-5-({methyl[3-(3-methylphenoxy)propyl]carbamoyl}amino)benzamide

• ChemBase编号: 690397
• 分子式: C21H27N3O4
• 平均质量: 385.45678
• 单一同位素质量: 385.20015636
• SMILES: c1(C(=O)NC)cc(NC(=O)N(CCCOc2cc(ccc2)C)C)ccc1OC
• Canonical SMILES: CNC(=O)c1cc(ccc1OC)NC(=O)N(CCCOc1cccc(c1)C)C
• InChI: InChI=1S/C21H27N3O4/c1-15-7-5-8-17(13-15)28-12-6-11-24(3)21(26)23-16-9-10-19(27-4)18(14-16)20(25)22-2/h5,7-10,13-14H,6,11-12H2,1-4H3,(H,22,25)(H,23,26)
• InChIKey: XVIZMBIRRPKHBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-methyl-5-({methyl[3-(3-methylphenoxy)propyl]carbamoyl}amino)benzamide
• IUPAC传统名: 2-methoxy-N-methyl-5-({methyl[3-(3-methylphenoxy)propyl]carbamoyl}amino)benzamide
• 别名: 2-methoxy-N-methyl-5-[({methyl[3-(3-methylphenoxy)propyl]amino}carbonyl)amino]benzamide

理论计算性质

JChem

• Acid pKa: 13.395374
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4588385
• LogD (pH = 7.4): 2.4588382
• Log P: 2.4588387
• 摩尔折射率: 110.2882 cm^3
• 极化性: 41.106743 Å^3
• 极化表面积: 79.9 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: 2.43
• LOG S: -4.08
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 8