2-({1-[2-(3-methoxyphenyl)acetyl]azepan-3-yl}amino)pyridine-3-carboxamide

• ChemBase编号: 765768
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: c1(c(C(=O)N)cccn1)NC1CN(C(=O)Cc2cc(OC)ccc2)CCCC1
• Canonical SMILES: COc1cccc(c1)CC(=O)N1CCCCC(C1)Nc1ncccc1C(=O)N
• InChI: InChI=1S/C21H26N4O3/c1-28-17-8-4-6-15(12-17)13-19(26)25-11-3-2-7-16(14-25)24-21-18(20(22)27)9-5-10-23-21/h4-6,8-10,12,16H,2-3,7,11,13-14H2,1H3,(H2,22,27)(H,23,24)
• InChIKey: VODPPOQMNRXHKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({1-[2-(3-methoxyphenyl)acetyl]azepan-3-yl}amino)pyridine-3-carboxamide
• IUPAC传统名: 2-({1-[2-(3-methoxyphenyl)acetyl]azepan-3-yl}amino)pyridine-3-carboxamide
• 别名: 2-({1-[(3-methoxyphenyl)acetyl]azepan-3-yl}amino)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.781372
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9596324
• LogD (pH = 7.4): 2.1526203
• Log P: 2.1557899
• 摩尔折射率: 108.7744 cm^3
• 极化性: 40.737415 Å^3
• 极化表面积: 97.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.98
• LOG S: -4.53
• 极化表面积: 97.55 Å^2
• 可自由旋转的化学键: 6