1-{7-[ethoxy(phenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}-2-(1H-1,2,4-triazol-1-yl)ethan-1-one

• ChemBase编号: 407550
• 分子式: C22H24N4O3
• 平均质量: 392.45096
• 单一同位素质量: 392.18484065
• SMILES: N1(C(=O)Cn2ncnc2)Cc2cc(C(c3ccccc3)OCC)ccc2OCC1
• Canonical SMILES: CCOC(c1ccccc1)c1ccc2c(c1)CN(CCO2)C(=O)Cn1cncn1
• InChI: InChI=1S/C22H24N4O3/c1-2-28-22(17-6-4-3-5-7-17)18-8-9-20-19(12-18)13-25(10-11-29-20)21(27)14-26-16-23-15-24-26/h3-9,12,15-16,22H,2,10-11,13-14H2,1H3
• InChIKey: RVCDBQDUWJNBPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{7-[ethoxy(phenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}-2-(1H-1,2,4-triazol-1-yl)ethan-1-one
• IUPAC传统名: 1-{7-[ethoxy(phenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl}-2-(1,2,4-triazol-1-yl)ethanone
• 别名: 7-[ethoxy(phenyl)methyl]-4-(1H-1,2,4-triazol-1-ylacetyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2448761
• LogD (pH = 7.4): 2.2450783
• Log P: 2.245081
• 摩尔折射率: 121.541 cm^3
• 极化性: 42.01092 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: 6
• 质子供体: 0
• Log P: 2.44
• LOG S: -3.27
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 4