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

• ChemBase编号: 747909
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: C(=O)(N1C(COCC1)CO)Nc1cc(OCCCc2ccccc2)ccc1
• Canonical SMILES: OCC1COCCN1C(=O)Nc1cccc(c1)OCCCc1ccccc1
• InChI: InChI=1S/C21H26N2O4/c24-15-19-16-26-13-11-23(19)21(25)22-18-9-4-10-20(14-18)27-12-5-8-17-6-2-1-3-7-17/h1-4,6-7,9-10,14,19,24H,5,8,11-13,15-16H2,(H,22,25)
• InChIKey: ZAWUQYGMTQSIAR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 2
• Log P: 2.6
• LOG S: -4.12
• 极化表面积: 71.03 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 12.940942
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.775959
• LogD (pH = 7.4): 2.7759578
• Log P: 2.775959
• 摩尔折射率: 104.8599 cm^3
• 极化性: 40.01496 Å^3
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 7