4-(1H-indole-2-carbonyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 504300
• 分子式: C25H25N5O3S
• 平均质量: 475.5627
• 单一同位素质量: 475.16781069
• SMILES: c1(C(=O)N2CC(=O)N(Cc3nc(sc3)C)CC(C2)OCc2ccncc2)[nH]c2c(c1)cccc2
• Canonical SMILES: Cc1scc(n1)CN1CC(OCc2ccncc2)CN(CC1=O)C(=O)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C25H25N5O3S/c1-17-27-20(16-34-17)11-29-12-21(33-15-18-6-8-26-9-7-18)13-30(14-24(29)31)25(32)23-10-19-4-2-3-5-22(19)28-23/h2-10,16,21,28H,11-15H2,1H3
• InChIKey: RAFYDZGIQUEAIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-indole-2-carbonyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 4-(1H-indole-2-carbonyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
• 别名: 4-(1H-indol-2-ylcarbonyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(4-pyridinylmethoxy)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 12.312662
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2388545
• LogD (pH = 7.4): 1.342716
• Log P: 1.344264
• 摩尔折射率: 128.5339 cm^3
• 极化性: 50.25672 Å^3
• 极化表面积: 91.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.73
• LOG S: -5.14
• 极化表面积: 91.42 Å^2
• 可自由旋转的化学键: 6