N-[2-chloro-5-(pyrrolidine-1-carbonyl)phenyl]-3-(hydroxymethyl)morpholine-4-carboxamide

• ChemBase编号: 559547
• 分子式: C17H22ClN3O4
• 平均质量: 367.82728
• 单一同位素质量: 367.12988388
• SMILES: C(=O)(N1C(COCC1)CO)Nc1cc(C(=O)N2CCCC2)ccc1Cl
• Canonical SMILES: OCC1COCCN1C(=O)Nc1cc(ccc1Cl)C(=O)N1CCCC1
• InChI: InChI=1S/C17H22ClN3O4/c18-14-4-3-12(16(23)20-5-1-2-6-20)9-15(14)19-17(24)21-7-8-25-11-13(21)10-22/h3-4,9,13,22H,1-2,5-8,10-11H2,(H,19,24)
• InChIKey: ZHEXPOXQIYQJQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-chloro-5-(pyrrolidine-1-carbonyl)phenyl]-3-(hydroxymethyl)morpholine-4-carboxamide
• IUPAC传统名: N-[2-chloro-5-(pyrrolidine-1-carbonyl)phenyl]-3-(hydroxymethyl)morpholine-4-carboxamide
• 别名: N-[2-chloro-5-(pyrrolidin-1-ylcarbonyl)phenyl]-3-(hydroxymethyl)morpholine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.865413
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7837617
• LogD (pH = 7.4): 0.78374785
• Log P: 0.783762
• 摩尔折射率: 95.6457 cm^3
• 极化性: 35.763752 Å^3
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.69
• LOG S: -2.6
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 3