1-[7-(3-chlorophenyl)-9-(furan-2-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]pent-4-en-1-one

• ChemBase编号: 500912
• 分子式: C25H24ClNO4
• 平均质量: 437.91536
• 单一同位素质量: 437.13938593
• SMILES: c12c(c(cc(c2)c2cc(Cl)ccc2)OCc2occc2)OCCN(C1)C(=O)CCC=C
• Canonical SMILES: C=CCCC(=O)N1CCOc2c(C1)cc(cc2OCc1ccco1)c1cccc(c1)Cl
• InChI: InChI=1S/C25H24ClNO4/c1-2-3-9-24(28)27-10-12-30-25-20(16-27)13-19(18-6-4-7-21(26)14-18)15-23(25)31-17-22-8-5-11-29-22/h2,4-8,11,13-15H,1,3,9-10,12,16-17H2
• InChIKey: JPTNHYZDMAJJOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(3-chlorophenyl)-9-(furan-2-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]pent-4-en-1-one
• IUPAC传统名: 1-[7-(3-chlorophenyl)-9-(furan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]pent-4-en-1-one
• 别名: 7-(3-chlorophenyl)-9-(2-furylmethoxy)-4-(4-pentenoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.976344
• LogD (pH = 7.4): 4.9763446
• Log P: 4.9763446
• 摩尔折射率: 120.6468 cm^3
• 极化性: 47.74601 Å^3
• 极化表面积: 51.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.32
• LOG S: -6.02
• 极化表面积: 51.91 Å^2
• 可自由旋转的化学键: 7