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

• ChemBase编号: 647393
• 分子式: C19H22N2O4
• 平均质量: 342.38898
• 单一同位素质量: 342.15795719
• SMILES: C(=O)(N1C(COCC1)CO)Nc1cc(ccc1OC)c1ccccc1
• Canonical SMILES: OCC1COCCN1C(=O)Nc1cc(ccc1OC)c1ccccc1
• InChI: InChI=1S/C19H22N2O4/c1-24-18-8-7-15(14-5-3-2-4-6-14)11-17(18)20-19(23)21-9-10-25-13-16(21)12-22/h2-8,11,16,22H,9-10,12-13H2,1H3,(H,20,23)
• InChIKey: OCWTWCJKMGXWOY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.75919
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9654813
• LogD (pH = 7.4): 1.9654634
• Log P: 1.9654815
• 摩尔折射率: 96.0275 cm^3
• 极化性: 37.748947 Å^3
• 极化表面积: 71.03 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: 4
• 质子供体: 2
• Log P: 1.18
• LOG S: -2.7
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 4