N-{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}-N-methyl-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

• ChemBase编号: 425432
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: c1(n(cnn1)CCOC)CN(C(=O)C1Cc2c(OCC1)cccc2)C
• Canonical SMILES: COCCn1cnnc1CN(C(=O)C1CCOc2c(C1)cccc2)C
• InChI: InChI=1S/C18H24N4O3/c1-21(12-17-20-19-13-22(17)8-10-24-2)18(23)15-7-9-25-16-6-4-3-5-14(16)11-15/h3-6,13,15H,7-12H2,1-2H3
• InChIKey: GKAFKNUTWCQMLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}-N-methyl-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• IUPAC传统名: N-{[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl}-N-methyl-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• 别名: N-{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}-N-methyl-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.50305897
• LogD (pH = 7.4): 0.50317144
• Log P: 0.5031729
• 摩尔折射率: 95.9391 cm^3
• 极化性: 36.061844 Å^3
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.95
• LOG S: -2.52
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 6