7-chloro-4-{5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 439275
• 分子式: C17H16ClN5O2
• 平均质量: 357.79424
• 单一同位素质量: 357.09925246
• SMILES: c1(n2c(nn1)nc(cc2C)C)C(=O)N1Cc2c(OCC1)ccc(c2)Cl
• Canonical SMILES: Clc1ccc2c(c1)CN(CCO2)C(=O)c1nnc2n1c(C)cc(n2)C
• InChI: InChI=1S/C17H16ClN5O2/c1-10-7-11(2)23-15(20-21-17(23)19-10)16(24)22-5-6-25-14-4-3-13(18)8-12(14)9-22/h3-4,7-8H,5-6,9H2,1-2H3
• InChIKey: GONIGELYLVVFIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-4-{5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-chloro-4-{5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl}-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-chloro-4-[(5,7-dimethyl[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.85263306
• LogD (pH = 7.4): 0.8526336
• Log P: 0.85263366
• 摩尔折射率: 97.0076 cm^3
• 极化性: 34.906292 Å^3
• 极化表面积: 72.62 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: 5
• 质子供体: 0
• Log P: 1.84
• LOG S: -3.38
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 1