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

• ChemBase编号: 540162
• 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)OCc2ncccc2)c[nH]c2c1cccc2
• Canonical SMILES: Cc1scc(n1)CN1CC(OCc2ccccn2)CN(CC1=O)C(=O)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C25H25N5O3S/c1-17-28-19(16-34-17)11-29-12-20(33-15-18-6-4-5-9-26-18)13-30(14-24(29)31)25(32)22-10-27-23-8-3-2-7-21(22)23/h2-10,16,20,27H,11-15H2,1H3
• InChIKey: NQMDKNZGVQKEJY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.346968
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4966141
• LogD (pH = 7.4): 1.5056185
• Log P: 1.5057348
• 摩尔折射率: 128.1342 cm^3
• 极化性: 50.25817 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: -4.35
• 极化表面积: 91.42 Å^2
• 可自由旋转的化学键: 6