2-{[(2-methylphenyl)methyl]sulfanyl}-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]ethan-1-one

• ChemBase编号: 665850
• 分子式: C21H27N3OS
• 平均质量: 369.52358
• 单一同位素质量: 369.1874835
• SMILES: N1(C(=O)CSCc2c(C)cccc2)CCN(Cc2ccncc2)CCC1
• Canonical SMILES: O=C(N1CCCN(CC1)Cc1ccncc1)CSCc1ccccc1C
• InChI: InChI=1S/C21H27N3OS/c1-18-5-2-3-6-20(18)16-26-17-21(25)24-12-4-11-23(13-14-24)15-19-7-9-22-10-8-19/h2-3,5-10H,4,11-17H2,1H3
• InChIKey: YXQRUTONZVGFNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(2-methylphenyl)methyl]sulfanyl}-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]ethan-1-one
• IUPAC传统名: 2-{[(2-methylphenyl)methyl]sulfanyl}-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]ethanone
• 别名: 1-{[(2-methylbenzyl)thio]acetyl}-4-(4-pyridinylmethyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.86861014
• LogD (pH = 7.4): 2.3636556
• Log P: 2.578635
• 摩尔折射率: 109.8137 cm^3
• 极化性: 42.44188 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.95
• LOG S: -3.11
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6