1-(3-methylpyridin-4-yl)-4-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}-1,4-diazepane

• ChemBase编号: 550596
• 分子式: C18H21N3O3S
• 平均质量: 359.44264
• 单一同位素质量: 359.13036255
• SMILES: c1(c2c(cs1)OCCO2)C(=O)N1CCN(c2c(cncc2)C)CCC1
• Canonical SMILES: O=C(c1scc2c1OCCO2)N1CCCN(CC1)c1ccncc1C
• InChI: InChI=1S/C18H21N3O3S/c1-13-11-19-4-3-14(13)20-5-2-6-21(8-7-20)18(22)17-16-15(12-25-17)23-9-10-24-16/h3-4,11-12H,2,5-10H2,1H3
• InChIKey: WKXBKHCXXDYLNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methylpyridin-4-yl)-4-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}-1,4-diazepane
• IUPAC传统名: 1-(3-methylpyridin-4-yl)-4-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}-1,4-diazepane
• 别名: 1-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylcarbonyl)-4-(3-methyl-4-pyridinyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8067349
• LogD (pH = 7.4): 0.86693347
• Log P: 1.7912006
• 摩尔折射率: 97.0754 cm^3
• 极化性: 36.256092 Å^3
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.55
• LOG S: -4.0
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 2