methyl 2-chloro-5-({[(3R,4R)-4-(morpholin-4-yl)oxolan-3-yl]carbamoyl}amino)benzoate

• ChemBase编号: 439175
• 分子式: C17H22ClN3O5
• 平均质量: 383.82668
• 单一同位素质量: 383.1247985
• SMILES: c1(C(=O)OC)c(ccc(NC(=O)N[C@@H]2[C@@H](N3CCOCC3)COC2)c1)Cl
• Canonical SMILES: COC(=O)c1cc(ccc1Cl)NC(=O)N[C@H]1COC[C@@H]1N1CCOCC1
• InChI: InChI=1S/C17H22ClN3O5/c1-24-16(22)12-8-11(2-3-13(12)18)19-17(23)20-14-9-26-10-15(14)21-4-6-25-7-5-21/h2-3,8,14-15H,4-7,9-10H2,1H3,(H2,19,20,23)/t14-,15-/m0/s1
• InChIKey: PLTPLSYETNBHSG-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-chloro-5-({[(3R,4R)-4-(morpholin-4-yl)oxolan-3-yl]carbamoyl}amino)benzoate
• IUPAC传统名: methyl 2-chloro-5-({[(3R,4R)-4-(morpholin-4-yl)oxolan-3-yl]carbamoyl}amino)benzoate
• 别名: methyl 2-chloro-5-[({[(3R*,4R*)-4-morpholin-4-yltetrahydrofuran-3-yl]amino}carbonyl)amino]benzoate

理论计算性质

JChem

• Acid pKa: 13.153066
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0225801
• LogD (pH = 7.4): 1.4019848
• Log P: 1.4097861
• 摩尔折射率: 96.833 cm^3
• 极化性: 37.12339 Å^3
• 极化表面积: 89.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.24
• LOG S: -3.91
• 极化表面积: 89.13 Å^2
• 可自由旋转的化学键: 5