4-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-1-(4-phenylbenzoyl)-1,4-diazepan-5-one

• ChemBase编号: 596378
• 分子式: C26H23ClN2O4
• 平均质量: 462.92482
• 单一同位素质量: 462.13463491
• SMILES: N1(C(=O)CCN(C(=O)c2ccc(cc2)c2ccccc2)CC1)Cc1c(cc2c(c1)OCO2)Cl
• Canonical SMILES: O=C(c1ccc(cc1)c1ccccc1)N1CCC(=O)N(CC1)Cc1cc2OCOc2cc1Cl
• InChI: InChI=1S/C26H23ClN2O4/c27-22-15-24-23(32-17-33-24)14-21(22)16-29-13-12-28(11-10-25(29)30)26(31)20-8-6-19(7-9-20)18-4-2-1-3-5-18/h1-9,14-15H,10-13,16-17H2
• InChIKey: OIUCHILFFSGYLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-1-(4-phenylbenzoyl)-1,4-diazepan-5-one
• IUPAC传统名: 4-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-1-(4-phenylbenzoyl)-1,4-diazepan-5-one
• 别名: 1-(4-biphenylylcarbonyl)-4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.0540953
• LogD (pH = 7.4): 4.0540953
• Log P: 4.0540953
• 摩尔折射率: 125.6809 cm^3
• 极化性: 49.55006 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.57
• LOG S: -3.7
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 4