3-(4-methyl-1,3-thiazol-5-yl)-1-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one

• ChemBase编号: 598097
• 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(Cc2ncccc2)CCC1
• Canonical SMILES: O=C(N1CCCN(CC1)Cc1ccccn1)CCc1scnc1C
• InChI: InChI=1S/C18H24N4OS/c1-15-17(24-14-20-15)6-7-18(23)22-10-4-9-21(11-12-22)13-16-5-2-3-8-19-16/h2-3,5,8,14H,4,6-7,9-13H2,1H3
• InChIKey: VYJMMKGPPMCTJI-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-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one
• IUPAC传统名: 3-(4-methyl-1,3-thiazol-5-yl)-1-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one
• 别名: 1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-4-(2-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): -0.10009951
• LogD (pH = 7.4): 1.036733
• Log P: 1.1139265
• 摩尔折射率: 96.1692 cm^3
• 极化性: 37.13583 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