3-(hydroxymethyl)-N-[4-(3-methoxyphenoxy)phenyl]morpholine-4-carboxamide

• ChemBase编号: 735373
• 分子式: C19H22N2O5
• 平均质量: 358.38838
• 单一同位素质量: 358.15287181
• SMILES: C(=O)(N1C(COCC1)CO)Nc1ccc(Oc2cc(OC)ccc2)cc1
• Canonical SMILES: COc1cccc(c1)Oc1ccc(cc1)NC(=O)N1CCOCC1CO
• InChI: InChI=1S/C19H22N2O5/c1-24-17-3-2-4-18(11-17)26-16-7-5-14(6-8-16)20-19(23)21-9-10-25-13-15(21)12-22/h2-8,11,15,22H,9-10,12-13H2,1H3,(H,20,23)
• InChIKey: OHAGTFFDHQALQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(hydroxymethyl)-N-[4-(3-methoxyphenoxy)phenyl]morpholine-4-carboxamide
• IUPAC传统名: 3-(hydroxymethyl)-N-[4-(3-methoxyphenoxy)phenyl]morpholine-4-carboxamide
• 别名: 3-(hydroxymethyl)-N-[4-(3-methoxyphenoxy)phenyl]morpholine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.788715
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8185433
• LogD (pH = 7.4): 1.8185431
• Log P: 1.8185433
• 摩尔折射率: 97.1321 cm^3
• 极化性: 37.163254 Å^3
• 极化表面积: 80.26 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: 5
• 质子供体: 2
• Log P: 0.46
• LOG S: -2.21
• 极化表面积: 80.26 Å^2
• 可自由旋转的化学键: 5