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

• ChemBase编号: 789755
• 分子式: C16H17ClN4O2S
• 平均质量: 364.84978
• 单一同位素质量: 364.07607448
• SMILES: s1c(NC(=O)N2Cc3c(OCC2)ccc(c3)Cl)nnc1C1CCC1
• Canonical SMILES: Clc1ccc2c(c1)CN(CCO2)C(=O)Nc1nnc(s1)C1CCC1
• InChI: InChI=1S/C16H17ClN4O2S/c17-12-4-5-13-11(8-12)9-21(6-7-23-13)16(22)18-15-20-19-14(24-15)10-2-1-3-10/h4-5,8,10H,1-3,6-7,9H2,(H,18,20,22)
• InChIKey: GEKNHNQSQPPYLL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.2803755
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1308024
• LogD (pH = 7.4): 3.130267
• Log P: 3.13081
• 摩尔折射率: 94.5481 cm^3
• 极化性: 35.021862 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: 3.26
• LOG S: -4.64
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 2