9-methoxy-4-[5-(methoxymethyl)furan-2-carbonyl]-7-(4-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 458795
• 分子式: C24H25NO5
• 平均质量: 407.459
• 单一同位素质量: 407.17327291
• SMILES: N1(C(=O)c2oc(cc2)COC)Cc2c(c(cc(c2)c2ccc(cc2)C)OC)OCC1
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CCOc2c(C1)cc(cc2OC)c1ccc(cc1)C
• InChI: InChI=1S/C24H25NO5/c1-16-4-6-17(7-5-16)18-12-19-14-25(10-11-29-23(19)22(13-18)28-3)24(26)21-9-8-20(30-21)15-27-2/h4-9,12-13H,10-11,14-15H2,1-3H3
• InChIKey: RVOURSXFHSHTRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-4-[5-(methoxymethyl)furan-2-carbonyl]-7-(4-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 9-methoxy-4-[5-(methoxymethyl)furan-2-carbonyl]-7-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 9-methoxy-4-[5-(methoxymethyl)-2-furoyl]-7-(4-methylphenyl)-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): 3.525515
• LogD (pH = 7.4): 3.525515
• Log P: 3.525515
• 摩尔折射率: 114.5127 cm^3
• 极化性: 44.685333 Å^3
• 极化表面积: 61.14 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: 4.23
• LOG S: -4.42
• 极化表面积: 61.14 Å^2
• 可自由旋转的化学键: 3