7-chloro-N-(3-methyl-1,2,4-thiadiazol-5-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carboxamide

• ChemBase编号: 642566
• 分子式: C13H13ClN4O2S
• 平均质量: 324.78592
• 单一同位素质量: 324.04477436
• SMILES: n1c(NC(=O)N2Cc3c(OCC2)ccc(c3)Cl)snc1C
• Canonical SMILES: Clc1ccc2c(c1)CN(CCO2)C(=O)Nc1snc(n1)C
• InChI: InChI=1S/C13H13ClN4O2S/c1-8-15-12(21-17-8)16-13(19)18-4-5-20-11-3-2-10(14)6-9(11)7-18/h2-3,6H,4-5,7H2,1H3,(H,15,16,17,19)
• InChIKey: WFPMOJUNDAQOKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-N-(3-methyl-1,2,4-thiadiazol-5-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carboxamide
• IUPAC传统名: 7-chloro-N-(3-methyl-1,2,4-thiadiazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
• 别名: 7-chloro-N-(3-methyl-1,2,4-thiadiazol-5-yl)-2,3-dihydro-1,4-benzoxazepine-4(5H)-carboxamide

理论计算性质

Provided by Chembridge

• Log P: 2.4
• LOG S: -3.62
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 1
• 质子受体: 4
• 质子供体: 1

JChem

• 摩尔折射率: 82.4221 cm^3
• 极化性: 30.259846 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• Acid pKa: 10.22199
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.831525
• LogD (pH = 7.4): 2.8309076
• Log P: 2.831539