N-[2-(4-methoxyphenyl)ethyl]-N-(pyridin-2-ylmethyl)morpholine-2-carboxamide

• ChemBase编号: 583081
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: C(=O)(N(Cc1ncccc1)CCc1ccc(cc1)OC)C1OCCNC1
• Canonical SMILES: COc1ccc(cc1)CCN(C(=O)C1CNCCO1)Cc1ccccn1
• InChI: InChI=1S/C20H25N3O3/c1-25-18-7-5-16(6-8-18)9-12-23(15-17-4-2-3-10-22-17)20(24)19-14-21-11-13-26-19/h2-8,10,19,21H,9,11-15H2,1H3
• InChIKey: XSEINPNEEWHKRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methoxyphenyl)ethyl]-N-(pyridin-2-ylmethyl)morpholine-2-carboxamide
• IUPAC传统名: N-[2-(4-methoxyphenyl)ethyl]-N-(pyridin-2-ylmethyl)morpholine-2-carboxamide
• 别名: N-[2-(4-methoxyphenyl)ethyl]-N-(pyridin-2-ylmethyl)morpholine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 17.935831
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8483042
• LogD (pH = 7.4): 0.8655437
• Log P: 1.3627058
• 摩尔折射率: 98.9777 cm^3
• 极化性: 38.968136 Å^3
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.64
• LOG S: -1.04
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 7