2-(2-methoxyethyl)-N-[3-(2-methoxyphenyl)phenyl]morpholine-4-carboxamide

• ChemBase编号: 743052
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: C(=O)(N1CC(OCC1)CCOC)Nc1cc(c2c(OC)cccc2)ccc1
• Canonical SMILES: COCCC1OCCN(C1)C(=O)Nc1cccc(c1)c1ccccc1OC
• InChI: InChI=1S/C21H26N2O4/c1-25-12-10-18-15-23(11-13-27-18)21(24)22-17-7-5-6-16(14-17)19-8-3-4-9-20(19)26-2/h3-9,14,18H,10-13,15H2,1-2H3,(H,22,24)
• InChIKey: XZKYMWFXOYRLNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxyethyl)-N-[3-(2-methoxyphenyl)phenyl]morpholine-4-carboxamide
• IUPAC传统名: 2-(2-methoxyethyl)-N-[3-(2-methoxyphenyl)phenyl]morpholine-4-carboxamide
• 别名: N-(2'-methoxybiphenyl-3-yl)-2-(2-methoxyethyl)morpholine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.231136
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6685677
• LogD (pH = 7.4): 2.6685672
• Log P: 2.6685677
• 摩尔折射率: 105.6441 cm^3
• 极化性: 41.510773 Å^3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.91
• LOG S: -3.53
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 6