7-(3,6-dimethylpyrazin-2-yl)-4-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 408588
• 分子式: C19H21N5O2S
• 平均质量: 383.46734
• 单一同位素质量: 383.14159594
• SMILES: c1(c(nns1)C)CN1Cc2c(c(cc(c3nc(cnc3C)C)c2)O)OCC1
• Canonical SMILES: Cc1cnc(c(n1)c1cc2CN(CCOc2c(c1)O)Cc1snnc1C)C
• InChI: InChI=1S/C19H21N5O2S/c1-11-8-20-13(3)18(21-11)14-6-15-9-24(10-17-12(2)22-23-27-17)4-5-26-19(15)16(25)7-14/h6-8,25H,4-5,9-10H2,1-3H3
• InChIKey: ZKNVBDPZBXWHFH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.408567
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.1742678
• LogD (pH = 7.4): 1.7016044
• Log P: 1.7193725
• 摩尔折射率: 103.9954 cm^3
• 极化性: 40.737587 Å^3
• 极化表面积: 84.26 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: 7
• 质子供体: 1
• Log P: 1.65
• LOG S: -2.4
• 极化表面积: 84.26 Å^2
• 可自由旋转的化学键: 3