4-{2-[(3-methoxyphenyl)methyl]morpholine-4-carbonyl}-N-methylpyridin-2-amine

• ChemBase编号: 777985
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: N1(C(=O)c2cc(ncc2)NC)CC(OCC1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CC1OCCN(C1)C(=O)c1ccnc(c1)NC
• InChI: InChI=1S/C19H23N3O3/c1-20-18-12-15(6-7-21-18)19(23)22-8-9-25-17(13-22)11-14-4-3-5-16(10-14)24-2/h3-7,10,12,17H,8-9,11,13H2,1-2H3,(H,20,21)
• InChIKey: UIYFYWBWSSDYJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[(3-methoxyphenyl)methyl]morpholine-4-carbonyl}-N-methylpyridin-2-amine
• IUPAC传统名: 4-{2-[(3-methoxyphenyl)methyl]morpholine-4-carbonyl}-N-methylpyridin-2-amine
• 别名: 4-{[2-(3-methoxybenzyl)-4-morpholinyl]carbonyl}-N-methyl-2-pyridinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.729894
• LogD (pH = 7.4): 1.8163013
• Log P: 1.8175311
• 摩尔折射率: 97.8557 cm^3
• 极化性: 36.53242 Å^3
• 极化表面积: 63.69 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: 4
• 质子供体: 1
• Log P: 2.23
• LOG S: -4.04
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 3