N,N-dimethyl-1-{1-[(4-phenylphenyl)methyl]-1H-1,2,3,4-tetrazol-5-yl}azepan-4-amine

• ChemBase编号: 488856
• 分子式: C22H28N6
• 平均质量: 376.49792
• 单一同位素质量: 376.23754493
• SMILES: c1(n(nnn1)Cc1ccc(c2ccccc2)cc1)N1CCC(N(C)C)CCC1
• Canonical SMILES: CN(C1CCCN(CC1)c1nnnn1Cc1ccc(cc1)c1ccccc1)C
• InChI: InChI=1S/C22H28N6/c1-26(2)21-9-6-15-27(16-14-21)22-23-24-25-28(22)17-18-10-12-20(13-11-18)19-7-4-3-5-8-19/h3-5,7-8,10-13,21H,6,9,14-17H2,1-2H3
• InChIKey: DOXXCFDCCFCBDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-1-{1-[(4-phenylphenyl)methyl]-1H-1,2,3,4-tetrazol-5-yl}azepan-4-amine
• IUPAC传统名: N,N-dimethyl-1-{1-[(4-phenylphenyl)methyl]-1,2,3,4-tetrazol-5-yl}azepan-4-amine
• 别名: 1-[1-(4-biphenylylmethyl)-1H-tetrazol-5-yl]-N,N-dimethyl-4-azepanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6115727
• LogD (pH = 7.4): 1.6044561
• Log P: 4.060873
• 摩尔折射率: 127.281 cm^3
• 极化性: 44.38719 Å^3
• 极化表面积: 50.08 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: 2.9
• LOG S: -3.41
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5