7-(1-benzothiophen-3-yl)-9-ethoxy-4-[5-(methoxymethyl)furan-2-carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 459250
• 分子式: C26H25NO5S
• 平均质量: 463.5454
• 单一同位素质量: 463.14534391
• SMILES: c1(c2cc3c(c(c2)OCC)OCCN(C(=O)c2oc(cc2)COC)C3)csc2c1cccc2
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CCOc2c(C1)cc(cc2OCC)c1csc2c1cccc2
• InChI: InChI=1S/C26H25NO5S/c1-3-30-23-13-17(21-16-33-24-7-5-4-6-20(21)24)12-18-14-27(10-11-31-25(18)23)26(28)22-9-8-19(32-22)15-29-2/h4-9,12-13,16H,3,10-11,14-15H2,1-2H3
• InChIKey: IPKJSXVLJXKKIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(1-benzothiophen-3-yl)-9-ethoxy-4-[5-(methoxymethyl)furan-2-carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(1-benzothiophen-3-yl)-9-ethoxy-4-[5-(methoxymethyl)furan-2-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(1-benzothien-3-yl)-9-ethoxy-4-[5-(methoxymethyl)-2-furoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.2449265
• LogD (pH = 7.4): 4.2449265
• Log P: 4.2449265
• 摩尔折射率: 127.5602 cm^3
• 极化性: 50.93187 Å^3
• 极化表面积: 61.14 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: 5
• 质子供体: 0
• Log P: 5.3
• LOG S: -6.05
• 极化表面积: 61.14 Å^2
• 可自由旋转的化学键: 3