dimethyl[(4-{[5-(1-methyl-1H-1,3-benzodiazol-2-yl)furan-2-yl]methyl}-1,4-oxazepan-6-yl)methyl]amine

• ChemBase编号: 521152
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(nc2c(n1C)cccc2)c1oc(cc1)CN1CC(CN(C)C)COCC1
• Canonical SMILES: CN(CC1COCCN(C1)Cc1ccc(o1)c1nc2c(n1C)cccc2)C
• InChI: InChI=1S/C21H28N4O2/c1-23(2)12-16-13-25(10-11-26-15-16)14-17-8-9-20(27-17)21-22-18-6-4-5-7-19(18)24(21)3/h4-9,16H,10-15H2,1-3H3
• InChIKey: QDACEDHSJZOUSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[(4-{[5-(1-methyl-1H-1,3-benzodiazol-2-yl)furan-2-yl]methyl}-1,4-oxazepan-6-yl)methyl]amine
• IUPAC传统名: dimethyl[(4-{[5-(1-methyl-1,3-benzodiazol-2-yl)furan-2-yl]methyl}-1,4-oxazepan-6-yl)methyl]amine
• 别名: N,N-dimethyl-1-(4-{[5-(1-methyl-1H-benzimidazol-2-yl)-2-furyl]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): -2.278706
• LogD (pH = 7.4): -0.0100154495
• Log P: 2.2835248
• 摩尔折射率: 117.4289 cm^3
• 极化性: 43.16663 Å^3
• 极化表面积: 46.67 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: 5
• 质子供体: 0
• Log P: 2.75
• LOG S: -3.23
• 极化表面积: 46.67 Å^2
• 可自由旋转的化学键: 5