2-[(3-{[2-(morpholin-4-yl)-2-(pyridin-4-yl)ethyl]carbamoyl}phenyl)amino]acetic acid

• ChemBase编号: 390855
• 分子式: C20H24N4O4
• 平均质量: 384.42896
• 单一同位素质量: 384.17975527
• SMILES: C(=O)(NCC(N1CCOCC1)c1ccncc1)c1cc(NCC(=O)O)ccc1
• Canonical SMILES: OC(=O)CNc1cccc(c1)C(=O)NCC(c1ccncc1)N1CCOCC1
• InChI: InChI=1S/C20H24N4O4/c25-19(26)14-22-17-3-1-2-16(12-17)20(27)23-13-18(15-4-6-21-7-5-15)24-8-10-28-11-9-24/h1-7,12,18,22H,8-11,13-14H2,(H,23,27)(H,25,26)
• InChIKey: VXVQIHQCJQTSPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-{[2-(morpholin-4-yl)-2-(pyridin-4-yl)ethyl]carbamoyl}phenyl)amino]acetic acid
• IUPAC传统名: [(3-{[2-(morpholin-4-yl)-2-(pyridin-4-yl)ethyl]carbamoyl}phenyl)amino]acetic acid
• 别名: [(3-{[(2-morpholin-4-yl-2-pyridin-4-ylethyl)amino]carbonyl}phenyl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 2.0365074
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -1.8353138
• LogD (pH = 7.4): -2.933355
• Log P: -1.6942587
• 摩尔折射率: 105.531 cm^3
• 极化性: 39.75829 Å^3
• 极化表面积: 103.79 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: 6
• 质子供体: 3
• Log P: -1.75
• LOG S: -0.52
• 极化表面积: 103.79 Å^2
• 可自由旋转的化学键: 8