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

• ChemBase编号: 455838
• 分子式: C24H28N6O4
• 平均质量: 464.51692
• 单一同位素质量: 464.21720341
• SMILES: N1(C(=O)Cn2nnnc2)CC(=O)N(CC(C1)OCc1cc(OC)ccc1)CCc1ccccc1
• Canonical SMILES: COc1cccc(c1)COC1CN(CC(=O)N(C1)CCc1ccccc1)C(=O)Cn1cnnn1
• InChI: InChI=1S/C24H28N6O4/c1-33-21-9-5-8-20(12-21)17-34-22-13-28(11-10-19-6-3-2-4-7-19)23(31)15-29(14-22)24(32)16-30-18-25-26-27-30/h2-9,12,18,22H,10-11,13-17H2,1H3
• InChIKey: FXPVLZDMSDMIFO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.443174
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.0107
• LogD (pH = 7.4): 1.0107001
• Log P: 1.0107001
• 摩尔折射率: 138.1231 cm^3
• 极化性: 47.931675 Å^3
• 极化表面积: 102.68 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: 8
• 质子供体: 0
• Log P: 4.14
• LOG S: -1.97
• 极化表面积: 102.68 Å^2
• 可自由旋转的化学键: 8