6-[(3-methoxyphenyl)methoxy]-1-(2-phenylethyl)-4-propanoyl-1,4-diazepan-2-one

• ChemBase编号: 338542
• 分子式: C24H30N2O4
• 平均质量: 410.506
• 单一同位素质量: 410.22055745
• SMILES: N1(CC(=O)N(CC(C1)OCc1cc(OC)ccc1)CCc1ccccc1)C(=O)CC
• Canonical SMILES: CCC(=O)N1CC(OCc2cccc(c2)OC)CN(C(=O)C1)CCc1ccccc1
• InChI: InChI=1S/C24H30N2O4/c1-3-23(27)26-16-22(30-18-20-10-7-11-21(14-20)29-2)15-25(24(28)17-26)13-12-19-8-5-4-6-9-19/h4-11,14,22H,3,12-13,15-18H2,1-2H3
• InChIKey: KLFGDJUKJKIXBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3-methoxyphenyl)methoxy]-1-(2-phenylethyl)-4-propanoyl-1,4-diazepan-2-one
• IUPAC传统名: 6-[(3-methoxyphenyl)methoxy]-1-(2-phenylethyl)-4-propanoyl-1,4-diazepan-2-one
• 别名: 6-[(3-methoxybenzyl)oxy]-1-(2-phenylethyl)-4-propionyl-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 19.445444
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6571953
• LogD (pH = 7.4): 2.6571953
• Log P: 2.6571953
• 摩尔折射率: 115.7745 cm^3
• 极化性: 45.07236 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.48
• LOG S: -2.99
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6