2-[(1H-imidazol-2-ylmethyl)(methyl)amino]-2-{4-[(morpholine-4-carbonyl)amino]phenyl}acetic acid

• ChemBase编号: 437161
• 分子式: C18H23N5O4
• 平均质量: 373.40632
• 单一同位素质量: 373.17500424
• SMILES: C(=O)(N1CCOCC1)Nc1ccc(C(N(Cc2ncc[nH]2)C)C(=O)O)cc1
• Canonical SMILES: O=C(N1CCOCC1)Nc1ccc(cc1)C(N(Cc1[nH]ccn1)C)C(=O)O
• InChI: InChI=1S/C18H23N5O4/c1-22(12-15-19-6-7-20-15)16(17(24)25)13-2-4-14(5-3-13)21-18(26)23-8-10-27-11-9-23/h2-7,16H,8-12H2,1H3,(H,19,20)(H,21,26)(H,24,25)
• InChIKey: IZOJGSIMOKYIRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1H-imidazol-2-ylmethyl)(methyl)amino]-2-{4-[(morpholine-4-carbonyl)amino]phenyl}acetic acid
• IUPAC传统名: [(1H-imidazol-2-ylmethyl)(methyl)amino][4-(morpholine-4-carbonylamino)phenyl]acetic acid
• 别名: [(1H-imidazol-2-ylmethyl)(methyl)amino]{4-[(morpholin-4-ylcarbonyl)amino]phenyl}acetic acid

理论计算性质

JChem

• Acid pKa: 2.546076
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.0349809
• LogD (pH = 7.4): -2.041914
• Log P: -1.0500361
• 摩尔折射率: 99.7326 cm^3
• 极化性: 37.700493 Å^3
• 极化表面积: 110.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 0.23
• LOG S: -5.5
• 极化表面积: 110.79 Å^2
• 可自由旋转的化学键: 6