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

• ChemBase编号: 479356
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: n1nn(cn1)Cc1ccc(C(=O)NCC2Cc3c(OCC2)cccc3)cc1
• Canonical SMILES: O=C(c1ccc(cc1)Cn1cnnn1)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C20H21N5O2/c26-20(17-7-5-15(6-8-17)13-25-14-22-23-24-25)21-12-16-9-10-27-19-4-2-1-3-18(19)11-16/h1-8,14,16H,9-13H2,(H,21,26)
• InChIKey: IVZXVUUJMJHTLS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.027687
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3429725
• LogD (pH = 7.4): 2.3429728
• Log P: 2.3429728
• 摩尔折射率: 115.2941 cm^3
• 极化性: 38.334816 Å^3
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.77
• LOG S: -4.21
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 5