1-[2-(4-chloro-2-methylphenoxy)propanoyl]-4-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one

• ChemBase编号: 585199
• 分子式: C23H27ClN2O4
• 平均质量: 430.92448
• 单一同位素质量: 430.16593503
• SMILES: N1(C(=O)CCN(C(=O)C(Oc2c(cc(cc2)Cl)C)C)CC1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1CCN(CCC1=O)C(=O)C(Oc1ccc(cc1C)Cl)C
• InChI: InChI=1S/C23H27ClN2O4/c1-16-14-19(24)6-9-21(16)30-17(2)23(28)25-11-10-22(27)26(13-12-25)15-18-4-7-20(29-3)8-5-18/h4-9,14,17H,10-13,15H2,1-3H3
• InChIKey: UBCYYFGYYZTIFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-chloro-2-methylphenoxy)propanoyl]-4-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one
• IUPAC传统名: 1-[2-(4-chloro-2-methylphenoxy)propanoyl]-4-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one
• 别名: 1-[2-(4-chloro-2-methylphenoxy)propanoyl]-4-(4-methoxybenzyl)-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 17.275316
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3708801
• LogD (pH = 7.4): 3.3708801
• Log P: 3.3708801
• 摩尔折射率: 116.0677 cm^3
• 极化性: 45.02004 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.52
• LOG S: -2.89
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 5