7-(3-chlorophenyl)-4-(furan-2-carbonyl)-9-(oxan-2-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 316876
• 分子式: C26H26ClNO5
• 平均质量: 467.94134
• 单一同位素质量: 467.14995062
• SMILES: N1(C(=O)c2occc2)Cc2c(c(cc(c2)c2cc(Cl)ccc2)OCC2OCCCC2)OCC1
• Canonical SMILES: Clc1cccc(c1)c1cc(OCC2CCCCO2)c2c(c1)CN(CCO2)C(=O)c1ccco1
• InChI: InChI=1S/C26H26ClNO5/c27-21-6-3-5-18(14-21)19-13-20-16-28(26(29)23-8-4-11-31-23)9-12-32-25(20)24(15-19)33-17-22-7-1-2-10-30-22/h3-6,8,11,13-15,22H,1-2,7,9-10,12,16-17H2
• InChIKey: YEBFJXZELXZNMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3-chlorophenyl)-4-(furan-2-carbonyl)-9-(oxan-2-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(3-chlorophenyl)-4-(furan-2-carbonyl)-9-(oxan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(3-chlorophenyl)-4-(2-furoyl)-9-(tetrahydro-2H-pyran-2-ylmethoxy)-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): 4.6835184
• LogD (pH = 7.4): 4.6835184
• Log P: 4.6835184
• 摩尔折射率: 125.6874 cm^3
• 极化性: 49.594097 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: 5.47
• LOG S: -6.18
• 极化表面积: 61.14 Å^2
• 可自由旋转的化学键: 5