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

• ChemBase编号: 678812
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: n1c(nnn1C)c1ccc(C(=O)NCC2Cc3c(OCC2)cccc3)cc1
• Canonical SMILES: Cn1nnc(n1)c1ccc(cc1)C(=O)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C20H21N5O2/c1-25-23-19(22-24-25)15-6-8-16(9-7-15)20(26)21-13-14-10-11-27-18-5-3-2-4-17(18)12-14/h2-9,14H,10-13H2,1H3,(H,21,26)
• InChIKey: LWBIFSLUKMRMKI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.250864
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.338739
• LogD (pH = 7.4): 3.3387392
• Log P: 3.3387392
• 摩尔折射率: 125.7831 cm^3
• 极化性: 39.003002 Å^3
• 极化表面积: 81.93 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: 5
• 质子供体: 1
• Log P: 3.24
• LOG S: -4.62
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 4