[(4-{[1-(5-chloropyridin-2-yl)-1H-pyrrol-2-yl]methyl}-1,4-oxazepan-6-yl)methyl]dimethylamine

• ChemBase编号: 856282
• 分子式: C18H25ClN4O
• 平均质量: 348.8703
• 单一同位素质量: 348.17168912
• SMILES: n1(c(CN2CC(CN(C)C)COCC2)ccc1)c1ncc(cc1)Cl
• Canonical SMILES: CN(CC1COCCN(C1)Cc1cccn1c1ccc(cn1)Cl)C
• InChI: InChI=1S/C18H25ClN4O/c1-21(2)11-15-12-22(8-9-24-14-15)13-17-4-3-7-23(17)18-6-5-16(19)10-20-18/h3-7,10,15H,8-9,11-14H2,1-2H3
• InChIKey: VHUDVPQOHNFJIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-{[1-(5-chloropyridin-2-yl)-1H-pyrrol-2-yl]methyl}-1,4-oxazepan-6-yl)methyl]dimethylamine
• IUPAC传统名: [(4-{[1-(5-chloropyridin-2-yl)pyrrol-2-yl]methyl}-1,4-oxazepan-6-yl)methyl]dimethylamine
• 别名: 1-(4-{[1-(5-chloropyridin-2-yl)-1H-pyrrol-2-yl]methyl}-1,4-oxazepan-6-yl)-N,N-dimethylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.7916147
• LogD (pH = 7.4): 0.36283547
• Log P: 2.630922
• 摩尔折射率: 108.843 cm^3
• 极化性: 38.194107 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: 2.5
• LOG S: -2.87
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 5