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

• ChemBase编号: 690618
• 分子式: C13H13ClN4O2S
• 平均质量: 324.78592
• 单一同位素质量: 324.04477436
• SMILES: c1(sc(nn1)C)NC(=O)N1Cc2c(OCC1)ccc(c2)Cl
• Canonical SMILES: Clc1ccc2c(c1)CN(CCO2)C(=O)Nc1nnc(s1)C
• InChI: InChI=1S/C13H13ClN4O2S/c1-8-16-17-12(21-8)15-13(19)18-4-5-20-11-3-2-10(14)6-9(11)7-18/h2-3,6H,4-5,7H2,1H3,(H,15,17,19)
• InChIKey: KXNBETUUQUUAOE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.293319
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9064372
• LogD (pH = 7.4): 1.905918
• Log P: 1.9064451
• 摩尔折射率: 82.5479 cm^3
• 极化性: 30.257097 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.26
• LOG S: -3.5
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 1