7-(3,6-dimethylpyrazin-2-yl)-4-(3-methylfuran-2-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 791618
• 分子式: C21H21N3O4
• 平均质量: 379.40914
• 单一同位素质量: 379.15320617
• SMILES: C(=O)(N1Cc2c(c(cc(c3nc(cnc3C)C)c2)O)OCC1)c1c(cco1)C
• Canonical SMILES: Cc1cnc(c(n1)c1cc2CN(CCOc2c(c1)O)C(=O)c1occc1C)C
• InChI: InChI=1S/C21H21N3O4/c1-12-4-6-27-19(12)21(26)24-5-7-28-20-16(11-24)8-15(9-17(20)25)18-14(3)22-10-13(2)23-18/h4,6,8-10,25H,5,7,11H2,1-3H3
• InChIKey: QTRALMNZLRJBPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3,6-dimethylpyrazin-2-yl)-4-(3-methylfuran-2-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 7-(3,6-dimethylpyrazin-2-yl)-4-(3-methylfuran-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-(3,6-dimethylpyrazin-2-yl)-4-(3-methyl-2-furoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.40697
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7970049
• LogD (pH = 7.4): 1.7928662
• Log P: 1.797089
• 摩尔折射率: 103.083 cm^3
• 极化性: 40.155376 Å^3
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.83
• LOG S: -3.53
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 2