N-[3-(4-methoxyphenoxy)propyl]-N-methyl-2-(morpholin-4-yl)pyridine-3-carboxamide

• ChemBase编号: 836107
• 分子式: C21H27N3O4
• 平均质量: 385.45678
• 单一同位素质量: 385.20015636
• SMILES: c1(c(N2CCOCC2)nccc1)C(=O)N(CCCOc1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)OCCCN(C(=O)c1cccnc1N1CCOCC1)C
• InChI: InChI=1S/C21H27N3O4/c1-23(11-4-14-28-18-8-6-17(26-2)7-9-18)21(25)19-5-3-10-22-20(19)24-12-15-27-16-13-24/h3,5-10H,4,11-16H2,1-2H3
• InChIKey: AKWKZOCTTSAGOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-methoxyphenoxy)propyl]-N-methyl-2-(morpholin-4-yl)pyridine-3-carboxamide
• IUPAC传统名: N-[3-(4-methoxyphenoxy)propyl]-N-methyl-2-(morpholin-4-yl)pyridine-3-carboxamide
• 别名: N-[3-(4-methoxyphenoxy)propyl]-N-methyl-2-morpholin-4-ylnicotinamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.9526374
• LogD (pH = 7.4): 2.081957
• Log P: 2.0839047
• 摩尔折射率: 108.4703 cm^3
• 极化性: 40.903008 Å^3
• 极化表面积: 64.13 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: 0
• Log P: 2.55
• LOG S: -4.19
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 8