1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-2-ylmethoxy)-4-(quinolin-2-ylmethyl)-1,4-diazepan-2-one

• ChemBase编号: 318599
• 分子式: C26H27N5O2S
• 平均质量: 473.58988
• 单一同位素质量: 473.18854613
• SMILES: N1(C(=O)CN(CC(C1)OCc1ncccc1)Cc1nc2c(cc1)cccc2)Cc1nc(sc1)C
• Canonical SMILES: Cc1scc(n1)CN1CC(OCc2ccccn2)CN(CC1=O)Cc1ccc2c(n1)cccc2
• InChI: InChI=1S/C26H27N5O2S/c1-19-28-23(18-34-19)13-31-15-24(33-17-22-7-4-5-11-27-22)14-30(16-26(31)32)12-21-10-9-20-6-2-3-8-25(20)29-21/h2-11,18,24H,12-17H2,1H3
• InChIKey: OMCYDSCLOJHJCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-2-ylmethoxy)-4-(quinolin-2-ylmethyl)-1,4-diazepan-2-one
• IUPAC传统名: 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-2-ylmethoxy)-4-(quinolin-2-ylmethyl)-1,4-diazepan-2-one
• 别名: 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(2-pyridinylmethoxy)-4-(2-quinolinylmethyl)-1,4-diazepan-2-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.898892
• LogD (pH = 7.4): 2.2816968
• Log P: 2.2895036
• 摩尔折射率: 130.1177 cm^3
• 极化性: 52.186382 Å^3
• 极化表面积: 71.45 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: 6
• 质子供体: 0
• Log P: 3.13
• LOG S: -1.88
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 7