2-({3-[(3-methoxypropyl)[(4-methylphenyl)methyl]carbamoyl]phenyl}amino)acetic acid

• ChemBase编号: 827134
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: C(=O)(N(Cc1ccc(cc1)C)CCCOC)c1cc(NCC(=O)O)ccc1
• Canonical SMILES: COCCCN(C(=O)c1cccc(c1)NCC(=O)O)Cc1ccc(cc1)C
• InChI: InChI=1S/C21H26N2O4/c1-16-7-9-17(10-8-16)15-23(11-4-12-27-2)21(26)18-5-3-6-19(13-18)22-14-20(24)25/h3,5-10,13,22H,4,11-12,14-15H2,1-2H3,(H,24,25)
• InChIKey: XADLGTNZOZKZHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({3-[(3-methoxypropyl)[(4-methylphenyl)methyl]carbamoyl]phenyl}amino)acetic acid
• IUPAC传统名: ({3-[(3-methoxypropyl)[(4-methylphenyl)methyl]carbamoyl]phenyl}amino)acetic acid
• 别名: [(3-{[(3-methoxypropyl)(4-methylbenzyl)amino]carbonyl}phenyl)amino]acetic acid

理论计算性质

JChem

• 极化性: 39.755646 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true
• Acid pKa: 2.385922
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7694873
• LogD (pH = 7.4): -0.76160765
• Log P: 1.79489
• 摩尔折射率: 106.7709 cm^3

Provided by Chembridge

• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 10
• 质子受体: 4
• 质子供体: 2
• Log P: 3.26
• LOG S: -4.68