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

• ChemBase编号: 713833
• 分子式: C20H29N3O
• 平均质量: 327.46376
• 单一同位素质量: 327.23106256
• SMILES: n1(c(CN2CC(CN(C)C)COCC2)ccc1)c1c(C)cccc1
• Canonical SMILES: CN(CC1COCCN(C1)Cc1cccn1c1ccccc1C)C
• InChI: InChI=1S/C20H29N3O/c1-17-7-4-5-9-20(17)23-10-6-8-19(23)15-22-11-12-24-16-18(14-22)13-21(2)3/h4-10,18H,11-16H2,1-3H3
• InChIKey: HVXWPJWLTZRNLF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.5016446
• LogD (pH = 7.4): 0.8432425
• Log P: 3.1635137
• 摩尔折射率: 110.9228 cm^3
• 极化性: 39.71357 Å^3
• 极化表面积: 20.64 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: 3
• 质子供体: 0
• Log P: 3.61
• LOG S: -3.66
• 极化表面积: 20.64 Å^2
• 可自由旋转的化学键: 5