N-methyl-2-[2-(morpholin-4-ylmethyl)-4-(pyrazin-2-yl)phenoxy]-N-[2-(pyridin-2-yl)ethyl]acetamide

• ChemBase编号: 355274
• 分子式: C25H29N5O3
• 平均质量: 447.52946
• 单一同位素质量: 447.22703981
• SMILES: c1(cc(c2nccnc2)ccc1OCC(=O)N(CCc1ncccc1)C)CN1CCOCC1
• Canonical SMILES: CN(C(=O)COc1ccc(cc1CN1CCOCC1)c1nccnc1)CCc1ccccn1
• InChI: InChI=1S/C25H29N5O3/c1-29(11-7-22-4-2-3-8-27-22)25(31)19-33-24-6-5-20(23-17-26-9-10-28-23)16-21(24)18-30-12-14-32-15-13-30/h2-6,8-10,16-17H,7,11-15,18-19H2,1H3
• InChIKey: XBZQHLHLAMGQCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[2-(morpholin-4-ylmethyl)-4-(pyrazin-2-yl)phenoxy]-N-[2-(pyridin-2-yl)ethyl]acetamide
• IUPAC传统名: N-methyl-2-[2-(morpholin-4-ylmethyl)-4-(pyrazin-2-yl)phenoxy]-N-[2-(pyridin-2-yl)ethyl]acetamide
• 别名: N-methyl-2-[2-(4-morpholinylmethyl)-4-(2-pyrazinyl)phenoxy]-N-[2-(2-pyridinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 16.613827
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.22091976
• LogD (pH = 7.4): 1.0500124
• Log P: 1.0798799
• 摩尔折射率: 124.9219 cm^3
• 极化性: 49.966976 Å^3
• 极化表面积: 80.68 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.36
• LOG S: -1.81
• 极化表面积: 80.68 Å^2
• 可自由旋转的化学键: 9