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

• ChemBase编号: 657420
• 分子式: C23H25N5O4S
• 平均质量: 467.5407
• 单一同位素质量: 467.16272531
• SMILES: c1(C(=O)N2CC(=O)N(CC(C2)OCc2cnccc2)Cc2ccc(cc2)OC)c(nns1)C
• Canonical SMILES: COc1ccc(cc1)CN1CC(OCc2cccnc2)CN(CC1=O)C(=O)c1snnc1C
• InChI: InChI=1S/C23H25N5O4S/c1-16-22(33-26-25-16)23(30)28-13-20(32-15-18-4-3-9-24-10-18)12-27(21(29)14-28)11-17-5-7-19(31-2)8-6-17/h3-10,20H,11-15H2,1-2H3
• InChIKey: ZXNSUMRPONRNLO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.387472
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.0968997
• LogD (pH = 7.4): 1.1562221
• Log P: 1.1570474
• 摩尔折射率: 123.5798 cm^3
• 极化性: 46.810284 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: 1.86
• LOG S: -2.41
• 极化表面积: 97.75 Å^2
• 可自由旋转的化学键: 6