7-[cyclohexyl(methoxy)methyl]-4-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 636097
• 分子式: C24H29NO5S
• 平均质量: 443.55576
• 单一同位素质量: 443.17664403
• SMILES: c1(c2c(cs1)OCCO2)C(=O)N1Cc2cc(C(C3CCCCC3)OC)ccc2OCC1
• Canonical SMILES: COC(c1ccc2c(c1)CN(CCO2)C(=O)c1scc2c1OCCO2)C1CCCCC1
• InChI: InChI=1S/C24H29NO5S/c1-27-21(16-5-3-2-4-6-16)17-7-8-19-18(13-17)14-25(9-10-28-19)24(26)23-22-20(15-31-23)29-11-12-30-22/h7-8,13,15-16,21H,2-6,9-12,14H2,1H3
• InChIKey: PACQQXZIGYUOIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[cyclohexyl(methoxy)methyl]-4-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-[cyclohexyl(methoxy)methyl]-4-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-[cyclohexyl(methoxy)methyl]-4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-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): 4.142356
• LogD (pH = 7.4): 4.142356
• Log P: 4.142356
• 摩尔折射率: 118.8662 cm^3
• 极化性: 45.91628 Å^3
• 极化表面积: 57.23 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: 4.9
• LOG S: -4.97
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 3