N-[2-(4-methoxyphenyl)ethyl]-2-(morpholin-3-yl)-N-(pyridin-4-ylmethyl)acetamide

• ChemBase编号: 393764
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: C(=O)(CC1NCCOC1)N(Cc1ccncc1)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN(C(=O)CC1COCCN1)Cc1ccncc1
• InChI: InChI=1S/C21H27N3O3/c1-26-20-4-2-17(3-5-20)8-12-24(15-18-6-9-22-10-7-18)21(25)14-19-16-27-13-11-23-19/h2-7,9-10,19,23H,8,11-16H2,1H3
• InChIKey: JKLALUIDUKFIQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methoxyphenyl)ethyl]-2-(morpholin-3-yl)-N-(pyridin-4-ylmethyl)acetamide
• IUPAC传统名: N-[2-(4-methoxyphenyl)ethyl]-2-(morpholin-3-yl)-N-(pyridin-4-ylmethyl)acetamide
• 别名: N-[2-(4-methoxyphenyl)ethyl]-2-(3-morpholinyl)-N-(4-pyridinylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0321678
• LogD (pH = 7.4): 0.7923287
• Log P: 1.3660575
• 摩尔折射率: 104.1242 cm^3
• 极化性: 40.808212 Å^3
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.57
• LOG S: -1.08
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 8