7-[ethoxy(phenyl)methyl]-4-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 440865
• 分子式: C22H23N3O3S
• 平均质量: 409.50132
• 单一同位素质量: 409.14601261
• SMILES: c1(C(=O)N2Cc3cc(C(c4ccccc4)OCC)ccc3OCC2)c(nns1)C
• Canonical SMILES: CCOC(c1ccccc1)c1ccc2c(c1)CN(CCO2)C(=O)c1snnc1C
• InChI: InChI=1S/C22H23N3O3S/c1-3-27-20(16-7-5-4-6-8-16)17-9-10-19-18(13-17)14-25(11-12-28-19)22(26)21-15(2)23-24-29-21/h4-10,13,20H,3,11-12,14H2,1-2H3
• InChIKey: HBRSAEQUJXACRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[ethoxy(phenyl)methyl]-4-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-[ethoxy(phenyl)methyl]-4-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-[ethoxy(phenyl)methyl]-4-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]-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): 3.535887
• LogD (pH = 7.4): 3.5358872
• Log P: 3.5358872
• 摩尔折射率: 113.3087 cm^3
• 极化性: 42.74563 Å^3
• 极化表面积: 64.55 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: 0
• Log P: 2.91
• LOG S: -4.14
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 3