4-[2-(dimethyl-1H-1,2,4-triazol-1-yl)acetyl]-6-[(3-methoxyphenyl)methoxy]-1-(2-phenylethyl)-1,4-diazepan-2-one

• ChemBase编号: 342635
• 分子式: C27H33N5O4
• 平均质量: 491.58202
• 单一同位素质量: 491.25325456
• SMILES: n1(nc(nc1C)C)CC(=O)N1CC(=O)N(CC(C1)OCc1cc(OC)ccc1)CCc1ccccc1
• Canonical SMILES: COc1cccc(c1)COC1CN(CC(=O)N(C1)CCc1ccccc1)C(=O)Cn1nc(nc1C)C
• InChI: InChI=1S/C27H33N5O4/c1-20-28-21(2)32(29-20)18-27(34)31-16-25(36-19-23-10-7-11-24(14-23)35-3)15-30(26(33)17-31)13-12-22-8-5-4-6-9-22/h4-11,14,25H,12-13,15-19H2,1-3H3
• InChIKey: NAPAMJHFYSBWDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(dimethyl-1H-1,2,4-triazol-1-yl)acetyl]-6-[(3-methoxyphenyl)methoxy]-1-(2-phenylethyl)-1,4-diazepan-2-one
• IUPAC传统名: 4-[2-(dimethyl-1,2,4-triazol-1-yl)acetyl]-6-[(3-methoxyphenyl)methoxy]-1-(2-phenylethyl)-1,4-diazepan-2-one
• 别名: 4-[(3,5-dimethyl-1H-1,2,4-triazol-1-yl)acetyl]-6-[(3-methoxybenzyl)oxy]-1-(2-phenylethyl)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 19.443174
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.0972526
• LogD (pH = 7.4): 2.0980463
• Log P: 2.0980566
• 摩尔折射率: 147.7891 cm^3
• 极化性: 52.291092 Å^3
• 极化表面积: 89.79 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.71
• LOG S: -3.93
• 极化表面积: 89.79 Å^2
• 可自由旋转的化学键: 8