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

• ChemBase编号: 546920
• 分子式: C20H25N3O3S
• 平均质量: 387.4958
• 单一同位素质量: 387.16166268
• SMILES: N1(C(=O)c2nsnc2)Cc2cc(C(C3CCCCC3)OC)ccc2OCC1
• Canonical SMILES: COC(c1ccc2c(c1)CN(CCO2)C(=O)c1nsnc1)C1CCCCC1
• InChI: InChI=1S/C20H25N3O3S/c1-25-19(14-5-3-2-4-6-14)15-7-8-18-16(11-15)13-23(9-10-26-18)20(24)17-12-21-27-22-17/h7-8,11-12,14,19H,2-6,9-10,13H2,1H3
• InChIKey: ZVUYKLWSBXGQLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[cyclohexyl(methoxy)methyl]-4-(1,2,5-thiadiazole-3-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-[cyclohexyl(methoxy)methyl]-4-(1,2,5-thiadiazole-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-[cyclohexyl(methoxy)methyl]-4-(1,2,5-thiadiazol-3-ylcarbonyl)-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): 3.4846442
• LogD (pH = 7.4): 3.4846442
• Log P: 3.4846442
• 摩尔折射率: 105.4231 cm^3
• 极化性: 39.909115 Å^3
• 极化表面积: 64.55 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: 0
• Log P: 4.14
• LOG S: -3.55
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 3