1-[4-(dimethylamino)azepan-1-yl]-2-[(1-methyl-1H-indol-3-yl)sulfanyl]ethan-1-one

• ChemBase编号: 475837
• 分子式: C19H27N3OS
• 平均质量: 345.50218
• 单一同位素质量: 345.1874835
• SMILES: n1(cc(c2c1cccc2)SCC(=O)N1CCC(N(C)C)CCC1)C
• Canonical SMILES: CN(C1CCCN(CC1)C(=O)CSc1cn(c2c1cccc2)C)C
• InChI: InChI=1S/C19H27N3OS/c1-20(2)15-7-6-11-22(12-10-15)19(23)14-24-18-13-21(3)17-9-5-4-8-16(17)18/h4-5,8-9,13,15H,6-7,10-12,14H2,1-3H3
• InChIKey: PNDVIECRCXUXFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(dimethylamino)azepan-1-yl]-2-[(1-methyl-1H-indol-3-yl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-[4-(dimethylamino)azepan-1-yl]-2-[(1-methylindol-3-yl)sulfanyl]ethanone
• 别名: N,N-dimethyl-1-{[(1-methyl-1H-indol-3-yl)thio]acetyl}-4-azepanamine

理论计算性质

JChem

• Acid pKa: 18.845318
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -1.1616435
• LogD (pH = 7.4): -0.08974996
• Log P: 2.2751288
• 摩尔折射率: 102.7436 cm^3
• 极化性: 40.79695 Å^3
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.84
• LOG S: -4.14
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 4