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

• ChemBase编号: 659629
• 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(Cc2cnccc2)CCC1
• Canonical SMILES: O=C(c1scc2c1OCCO2)N1CCCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C18H21N3O3S/c22-18(17-16-15(13-25-17)23-9-10-24-16)21-6-2-5-20(7-8-21)12-14-3-1-4-19-11-14/h1,3-4,11,13H,2,5-10,12H2
• InChIKey: HXSODPSGHUBTAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(pyridin-3-ylmethyl)-4-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}-1,4-diazepane
• IUPAC传统名: 1-(pyridin-3-ylmethyl)-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-pyridinylmethyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.3048907
• LogD (pH = 7.4): 0.99127805
• Log P: 1.1111321
• 摩尔折射率: 96.1483 cm^3
• 极化性: 36.70371 Å^3
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.71
• LOG S: -1.98
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 3