2-[7-(3,6-dimethylpyrazin-2-yl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]pyridine-3-carboxamide

• ChemBase编号: 449861
• 分子式: C21H21N5O3
• 平均质量: 391.42314
• 单一同位素质量: 391.16443956
• SMILES: c1(N2Cc3c(c(cc(c4nc(cnc4C)C)c3)O)OCC2)c(C(=O)N)cccn1
• Canonical SMILES: Cc1cnc(c(n1)c1cc2CN(CCOc2c(c1)O)c1ncccc1C(=O)N)C
• InChI: InChI=1S/C21H21N5O3/c1-12-10-24-13(2)18(25-12)14-8-15-11-26(6-7-29-19(15)17(27)9-14)21-16(20(22)28)4-3-5-23-21/h3-5,8-10,27H,6-7,11H2,1-2H3,(H2,22,28)
• InChIKey: PAVASOPEHKXVBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[7-(3,6-dimethylpyrazin-2-yl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]pyridine-3-carboxamide
• IUPAC传统名: 2-[7-(3,6-dimethylpyrazin-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]pyridine-3-carboxamide
• 别名: 2-[7-(3,6-dimethylpyrazin-2-yl)-9-hydroxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]nicotinamide

理论计算性质

JChem

• Acid pKa: 9.407128
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.1304353
• LogD (pH = 7.4): 1.2547443
• Log P: 1.2608979
• 摩尔折射率: 108.4427 cm^3
• 极化性: 41.759373 Å^3
• 极化表面积: 114.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.81
• LOG S: -2.75
• 极化表面积: 114.46 Å^2
• 可自由旋转的化学键: 3