1-[(4-methoxyphenyl)methyl]-6-(pyridin-3-ylmethoxy)-4-(thiophene-3-carbonyl)-1,4-diazepan-2-one

• ChemBase编号: 635893
• 分子式: C24H25N3O4S
• 平均质量: 451.538
• 单一同位素质量: 451.1565773
• SMILES: N1(C(=O)c2cscc2)CC(=O)N(CC(C1)OCc1cnccc1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1CC(OCc2cccnc2)CN(CC1=O)C(=O)c1ccsc1
• InChI: InChI=1S/C24H25N3O4S/c1-30-21-6-4-18(5-7-21)12-26-13-22(31-16-19-3-2-9-25-11-19)14-27(15-23(26)28)24(29)20-8-10-32-17-20/h2-11,17,22H,12-16H2,1H3
• InChIKey: XFKQDEGMBHZAAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methoxyphenyl)methyl]-6-(pyridin-3-ylmethoxy)-4-(thiophene-3-carbonyl)-1,4-diazepan-2-one
• IUPAC传统名: 1-[(4-methoxyphenyl)methyl]-6-(pyridin-3-ylmethoxy)-4-(thiophene-3-carbonyl)-1,4-diazepan-2-one
• 别名: 1-(4-methoxybenzyl)-6-(3-pyridinylmethoxy)-4-(3-thienylcarbonyl)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 18.388596
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0247946
• LogD (pH = 7.4): 2.084117
• Log P: 2.084942
• 摩尔折射率: 122.012 cm^3
• 极化性: 46.715534 Å^3
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.19
• LOG S: -2.76
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 6