1-[(4-methoxyphenyl)methyl]-6-(pyridin-3-ylmethoxy)-4-(1,2,5-thiadiazole-3-carbonyl)-1,4-diazepan-2-one

• ChemBase编号: 610172
• 分子式: C22H23N5O4S
• 平均质量: 453.51412
• 单一同位素质量: 453.14707524
• SMILES: N1(C(=O)c2nsnc2)CC(=O)N(CC(C1)OCc1cnccc1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1CC(OCc2cccnc2)CN(CC1=O)C(=O)c1cnsn1
• InChI: InChI=1S/C22H23N5O4S/c1-30-18-6-4-16(5-7-18)11-26-12-19(31-15-17-3-2-8-23-9-17)13-27(14-21(26)28)22(29)20-10-24-32-25-20/h2-10,19H,11-15H2,1H3
• InChIKey: LVQICTZQQJICAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methoxyphenyl)methyl]-6-(pyridin-3-ylmethoxy)-4-(1,2,5-thiadiazole-3-carbonyl)-1,4-diazepan-2-one
• IUPAC传统名: 1-[(4-methoxyphenyl)methyl]-6-(pyridin-3-ylmethoxy)-4-(1,2,5-thiadiazole-3-carbonyl)-1,4-diazepan-2-one
• 别名: 1-(4-methoxybenzyl)-6-(3-pyridinylmethoxy)-4-(1,2,5-thiadiazol-3-ylcarbonyl)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 18.386482
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.0126547
• LogD (pH = 7.4): 1.0719769
• Log P: 1.0728022
• 摩尔折射率: 119.3104 cm^3
• 极化性: 45.067455 Å^3
• 极化表面积: 97.75 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: 7
• 质子供体: 0
• Log P: 2.54
• LOG S: -2.03
• 极化表面积: 97.75 Å^2
• 可自由旋转的化学键: 6