2-[(3-{[2-(cyclohexylcarbamoyl)ethyl]carbamoyl}phenyl)amino]acetic acid

• ChemBase编号: 331351
• 分子式: C18H25N3O4
• 平均质量: 347.4088
• 单一同位素质量: 347.1845063
• SMILES: C(=O)(c1cc(NCC(=O)O)ccc1)NCCC(=O)NC1CCCCC1
• Canonical SMILES: O=C(NC1CCCCC1)CCNC(=O)c1cccc(c1)NCC(=O)O
• InChI: InChI=1S/C18H25N3O4/c22-16(21-14-6-2-1-3-7-14)9-10-19-18(25)13-5-4-8-15(11-13)20-12-17(23)24/h4-5,8,11,14,20H,1-3,6-7,9-10,12H2,(H,19,25)(H,21,22)(H,23,24)
• InChIKey: XXDCPKKBWJIZGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-{[2-(cyclohexylcarbamoyl)ethyl]carbamoyl}phenyl)amino]acetic acid
• IUPAC传统名: [(3-{[2-(cyclohexylcarbamoyl)ethyl]carbamoyl}phenyl)amino]acetic acid
• 别名: {[3-({[3-(cyclohexylamino)-3-oxopropyl]amino}carbonyl)phenyl]amino}acetic acid

理论计算性质

JChem

• Acid pKa: 2.3219702
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -0.7836019
• LogD (pH = 7.4): -2.3094742
• Log P: 0.19685823
• 摩尔折射率: 94.8286 cm^3
• 极化性: 35.5999 Å^3
• 极化表面积: 107.53 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: 4
• Log P: 1.6
• LOG S: -3.1
• 极化表面积: 107.53 Å^2
• 可自由旋转的化学键: 8