2-(4-methyl-1,4-diazepan-1-yl)-2-{4-[(morpholine-4-carbonyl)amino]phenyl}acetic acid

• ChemBase编号: 328511
• 分子式: C19H28N4O4
• 平均质量: 376.45002
• 单一同位素质量: 376.2110554
• SMILES: C(=O)(N1CCOCC1)Nc1ccc(C(N2CCN(CCC2)C)C(=O)O)cc1
• Canonical SMILES: CN1CCCN(CC1)C(c1ccc(cc1)NC(=O)N1CCOCC1)C(=O)O
• InChI: InChI=1S/C19H28N4O4/c1-21-7-2-8-22(10-9-21)17(18(24)25)15-3-5-16(6-4-15)20-19(26)23-11-13-27-14-12-23/h3-6,17H,2,7-14H2,1H3,(H,20,26)(H,24,25)
• InChIKey: PCLWNIRPLONTMC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.12392
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.2595499
• LogD (pH = 7.4): -2.0905936
• Log P: -2.093298
• 摩尔折射率: 103.7537 cm^3
• 极化性: 39.424976 Å^3
• 极化表面积: 85.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.16
• LOG S: -5.19
• 极化表面积: 85.35 Å^2
• 可自由旋转的化学键: 4