N-[2-(2-butyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]-6-hydroxypyridine-3-carboxamide

• ChemBase编号: 378374
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1(C(=O)NCCN2Cc3c(OC(C2)CCCC)cccc3)cnc(cc1)O
• Canonical SMILES: CCCCC1CN(CCNC(=O)c2ccc(nc2)O)Cc2c(O1)cccc2
• InChI: InChI=1S/C21H27N3O3/c1-2-3-7-18-15-24(14-17-6-4-5-8-19(17)27-18)12-11-22-21(26)16-9-10-20(25)23-13-16/h4-6,8-10,13,18H,2-3,7,11-12,14-15H2,1H3,(H,22,26)(H,23,25)
• InChIKey: BATUEXPPTUGGEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-butyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]-6-hydroxypyridine-3-carboxamide
• IUPAC传统名: N-[2-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-6-hydroxypyridine-3-carboxamide
• 别名: N-[2-(2-butyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)ethyl]-6-hydroxynicotinamide

理论计算性质

JChem

• Acid pKa: 10.291337
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5952827
• LogD (pH = 7.4): 3.122502
• Log P: 3.3629382
• 摩尔折射率: 105.4413 cm^3
• 极化性: 40.51004 Å^3
• 极化表面积: 74.69 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: 5
• 质子供体: 2
• Log P: 4.69
• LOG S: -4.2
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 5