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

• ChemBase编号: 729449
• 分子式: C13H10ClF3N4O2S
• 平均质量: 378.7573096
• 单一同位素质量: 378.01650892
• SMILES: c1(sc(NC(=O)N2Cc3c(OCC2)ccc(c3)Cl)nn1)C(F)(F)F
• Canonical SMILES: Clc1ccc2c(c1)CN(CCO2)C(=O)Nc1nnc(s1)C(F)(F)F
• InChI: InChI=1S/C13H10ClF3N4O2S/c14-8-1-2-9-7(5-8)6-21(3-4-23-9)12(22)18-11-20-19-10(24-11)13(15,16)17/h1-2,5H,3-4,6H2,(H,18,20,22)
• InChIKey: MLEXGGSTDDZYPU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.158329
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0387647
• LogD (pH = 7.4): 3.0380547
• Log P: 3.0387738
• 摩尔折射率: 83.5581 cm^3
• 极化性: 29.933828 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: 2.65
• LOG S: -4.23
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 1