N-[3-(4-methoxyphenyl)propyl]-6-(2-methyl-1,4-oxazepan-4-yl)pyridine-3-carboxamide

• ChemBase编号: 514731
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: N1(c2ncc(C(=O)NCCCc3ccc(cc3)OC)cc2)CC(OCCC1)C
• Canonical SMILES: COc1ccc(cc1)CCCNC(=O)c1ccc(nc1)N1CCCOC(C1)C
• InChI: InChI=1S/C22H29N3O3/c1-17-16-25(13-4-14-28-17)21-11-8-19(15-24-21)22(26)23-12-3-5-18-6-9-20(27-2)10-7-18/h6-11,15,17H,3-5,12-14,16H2,1-2H3,(H,23,26)
• InChIKey: JMVZFWTVUREHEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-methoxyphenyl)propyl]-6-(2-methyl-1,4-oxazepan-4-yl)pyridine-3-carboxamide
• IUPAC传统名: N-[3-(4-methoxyphenyl)propyl]-6-(2-methyl-1,4-oxazepan-4-yl)pyridine-3-carboxamide
• 别名: N-[3-(4-methoxyphenyl)propyl]-6-(2-methyl-1,4-oxazepan-4-yl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.61099
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0055666
• LogD (pH = 7.4): 3.0892699
• Log P: 3.0904572
• 摩尔折射率: 111.4088 cm^3
• 极化性: 42.050575 Å^3
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.37
• LOG S: -4.87
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 7