4-[2-(6-methoxynaphthalen-2-yl)morpholine-4-carbonyl]-N-methylpyridin-2-amine

• ChemBase编号: 865773
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: N1(C(=O)c2cc(ncc2)NC)CC(c2cc3c(cc(cc3)OC)cc2)OCC1
• Canonical SMILES: CNc1nccc(c1)C(=O)N1CCOC(C1)c1ccc2c(c1)ccc(c2)OC
• InChI: InChI=1S/C22H23N3O3/c1-23-21-13-18(7-8-24-21)22(26)25-9-10-28-20(14-25)17-4-3-16-12-19(27-2)6-5-15(16)11-17/h3-8,11-13,20H,9-10,14H2,1-2H3,(H,23,24)
• InChIKey: JFFFUERDHQXQFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(6-methoxynaphthalen-2-yl)morpholine-4-carbonyl]-N-methylpyridin-2-amine
• IUPAC传统名: 4-[2-(6-methoxynaphthalen-2-yl)morpholine-4-carbonyl]-N-methylpyridin-2-amine
• 别名: 4-{[2-(6-methoxy-2-naphthyl)morpholin-4-yl]carbonyl}-N-methylpyridin-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4308221
• LogD (pH = 7.4): 2.5171187
• Log P: 2.5183468
• 摩尔折射率: 109.5509 cm^3
• 极化性: 42.18147 Å^3
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.53
• LOG S: -4.11
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 4