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

• ChemBase编号: 837416
• 分子式: C18H15ClN4O2S
• 平均质量: 386.8553
• 单一同位素质量: 386.06042442
• SMILES: n1c(NC(=O)N2Cc3c(OCC2)ccc(c3)Cl)snc1c1ccccc1
• Canonical SMILES: Clc1ccc2c(c1)CN(CCO2)C(=O)Nc1snc(n1)c1ccccc1
• InChI: InChI=1S/C18H15ClN4O2S/c19-14-6-7-15-13(10-14)11-23(8-9-25-15)18(24)21-17-20-16(22-26-17)12-4-2-1-3-5-12/h1-7,10H,8-9,11H2,(H,20,21,22,24)
• InChIKey: UTAKEOBZSXWJEB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.206886
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.674869
• LogD (pH = 7.4): 4.674225
• Log P: 4.6748786
• 摩尔折射率: 113.2088 cm^3
• 极化性: 38.666683 Å^3
• 极化表面积: 67.35 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: 4
• 质子供体: 1
• Log P: 4.0
• LOG S: -5.44
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 2