3-(4-methyl-1,3-thiazol-5-yl)-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]propan-1-one

• ChemBase编号: 329457
• 分子式: C18H24N4OS
• 平均质量: 344.47436
• 单一同位素质量: 344.16708241
• SMILES: N1(C(=O)CCc2c(ncs2)C)CCN(Cc2cnccc2)CCC1
• Canonical SMILES: O=C(N1CCCN(CC1)Cc1cccnc1)CCc1scnc1C
• InChI: InChI=1S/C18H24N4OS/c1-15-17(24-14-20-15)5-6-18(23)22-9-3-8-21(10-11-22)13-16-4-2-7-19-12-16/h2,4,7,12,14H,3,5-6,8-11,13H2,1H3
• InChIKey: QIRMSVOXERBPBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methyl-1,3-thiazol-5-yl)-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]propan-1-one
• IUPAC传统名: 3-(4-methyl-1,3-thiazol-5-yl)-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]propan-1-one
• 别名: 1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-4-(3-pyridinylmethyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9133661
• LogD (pH = 7.4): 0.7044354
• Log P: 1.0324546
• 摩尔折射率: 96.6914 cm^3
• 极化性: 37.135 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.9
• LOG S: -1.18
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5