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

• ChemBase编号: 623269
• 分子式: C26H26ClNO5
• 平均质量: 467.94134
• 单一同位素质量: 467.14995062
• SMILES: N1(C(=O)c2cocc2)Cc2c(c(cc(c2)c2cc(Cl)ccc2)OCC2OCCCC2)OCC1
• Canonical SMILES: Clc1cccc(c1)c1cc(OCC2CCCCO2)c2c(c1)CN(CCO2)C(=O)c1ccoc1
• InChI: InChI=1S/C26H26ClNO5/c27-22-5-3-4-18(13-22)20-12-21-15-28(26(29)19-7-10-30-16-19)8-11-32-25(21)24(14-20)33-17-23-6-1-2-9-31-23/h3-5,7,10,12-14,16,23H,1-2,6,8-9,11,15,17H2
• InChIKey: DHRUTFNDUVHJGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3-chlorophenyl)-4-(furan-3-carbonyl)-9-(oxan-2-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(3-chlorophenyl)-4-(furan-3-carbonyl)-9-(oxan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(3-chlorophenyl)-4-(3-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): 4.763517
• LogD (pH = 7.4): 4.763517
• Log P: 4.763517
• 摩尔折射率: 125.8099 cm^3
• 极化性: 49.590675 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: -6.0
• 极化表面积: 61.14 Å^2
• 可自由旋转的化学键: 5