N-(4-chloro-2-methoxy-5-methylphenyl)-3-(hydroxymethyl)morpholine-4-carboxamide

• ChemBase编号: 373282
• 分子式: C14H19ClN2O4
• 平均质量: 314.76466
• 单一同位素质量: 314.10333478
• SMILES: C(=O)(N1C(COCC1)CO)Nc1c(cc(c(c1)C)Cl)OC
• Canonical SMILES: OCC1COCCN1C(=O)Nc1cc(C)c(cc1OC)Cl
• InChI: InChI=1S/C14H19ClN2O4/c1-9-5-12(13(20-2)6-11(9)15)16-14(19)17-3-4-21-8-10(17)7-18/h5-6,10,18H,3-4,7-8H2,1-2H3,(H,16,19)
• InChIKey: FKKZEBLPPMWAED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-chloro-2-methoxy-5-methylphenyl)-3-(hydroxymethyl)morpholine-4-carboxamide
• IUPAC传统名: N-(4-chloro-2-methoxy-5-methylphenyl)-3-(hydroxymethyl)morpholine-4-carboxamide
• 别名: N-(4-chloro-2-methoxy-5-methylphenyl)-3-(hydroxymethyl)morpholine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.820109
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.435722
• LogD (pH = 7.4): 1.4357065
• Log P: 1.4357222
• 摩尔折射率: 80.7373 cm^3
• 极化性: 30.545332 Å^3
• 极化表面积: 71.03 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: 1.12
• LOG S: -2.45
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 3