N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-2-(1H-1,2,4-triazol-3-yl)benzamide

• ChemBase编号: 384218
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: c1(nc[nH]n1)c1c(C(=O)NCC2Cc3c(OCC2)cccc3)cccc1
• Canonical SMILES: O=C(c1ccccc1c1nc[nH]n1)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C20H20N4O2/c25-20(17-7-3-2-6-16(17)19-22-13-23-24-19)21-12-14-9-10-26-18-8-4-1-5-15(18)11-14/h1-8,13-14H,9-12H2,(H,21,25)(H,22,23,24)
• InChIKey: WDCLOZOSPPNXIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-2-(1H-1,2,4-triazol-3-yl)benzamide
• IUPAC传统名: N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-2-(1H-1,2,4-triazol-3-yl)benzamide
• 别名: N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-2-(1H-1,2,4-triazol-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 8.829916
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1133435
• LogD (pH = 7.4): 3.098034
• Log P: 3.113582
• 摩尔折射率: 111.4775 cm^3
• 极化性: 38.112175 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.57
• LOG S: -3.94
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 4