dimethyl[(4-{[1-(4-methylpyridin-2-yl)-1H-pyrrol-2-yl]methyl}-1,4-oxazepan-6-yl)methyl]amine

• ChemBase编号: 624414
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: n1(c(CN2CC(CN(C)C)COCC2)ccc1)c1nccc(c1)C
• Canonical SMILES: CN(CC1COCCN(C1)Cc1cccn1c1nccc(c1)C)C
• InChI: InChI=1S/C19H28N4O/c1-16-6-7-20-19(11-16)23-8-4-5-18(23)14-22-9-10-24-15-17(13-22)12-21(2)3/h4-8,11,17H,9-10,12-15H2,1-3H3
• InChIKey: BTIGHUNWPOOGLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[(4-{[1-(4-methylpyridin-2-yl)-1H-pyrrol-2-yl]methyl}-1,4-oxazepan-6-yl)methyl]amine
• IUPAC传统名: dimethyl[(4-{[1-(4-methylpyridin-2-yl)pyrrol-2-yl]methyl}-1,4-oxazepan-6-yl)methyl]amine
• 别名: N,N-dimethyl-1-(4-{[1-(4-methylpyridin-2-yl)-1H-pyrrol-2-yl]methyl}-1,4-oxazepan-6-yl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.9758244
• LogD (pH = 7.4): 0.2582939
• Log P: 2.5402987
• 摩尔折射率: 109.0794 cm^3
• 极化性: 38.100506 Å^3
• 极化表面积: 33.53 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: 2.12
• LOG S: -2.4
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 5