7-chloro-N-[5-(3-methylphenyl)-4H-1,2,4-triazol-3-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carboxamide

• ChemBase编号: 567459
• 分子式: C19H18ClN5O2
• 平均质量: 383.83152
• 单一同位素质量: 383.11490252
• SMILES: [nH]1c(NC(=O)N2Cc3c(OCC2)ccc(c3)Cl)nnc1c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1nnc([nH]1)NC(=O)N1CCOc2c(C1)cc(Cl)cc2
• InChI: InChI=1S/C19H18ClN5O2/c1-12-3-2-4-13(9-12)17-21-18(24-23-17)22-19(26)25-7-8-27-16-6-5-15(20)10-14(16)11-25/h2-6,9-10H,7-8,11H2,1H3,(H2,21,22,23,24,26)
• InChIKey: RGIALMPBQBJHRC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.794957
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.4656088
• LogD (pH = 7.4): 3.34114
• Log P: 3.4676044
• 摩尔折射率: 116.0898 cm^3
• 极化性: 39.41697 Å^3
• 极化表面积: 83.14 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: 2
• Log P: 4.04
• LOG S: -5.45
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 2