2-(3-{[4-(2-methylphenyl)-1,4-diazepan-1-yl]methyl}phenyl)ethan-1-amine

• ChemBase编号: 587321
• 分子式: C21H29N3
• 平均质量: 323.47506
• 单一同位素质量: 323.23614794
• SMILES: N1(c2c(C)cccc2)CCN(Cc2cc(ccc2)CCN)CCC1
• Canonical SMILES: NCCc1cccc(c1)CN1CCCN(CC1)c1ccccc1C
• InChI: InChI=1S/C21H29N3/c1-18-6-2-3-9-21(18)24-13-5-12-23(14-15-24)17-20-8-4-7-19(16-20)10-11-22/h2-4,6-9,16H,5,10-15,17,22H2,1H3
• InChIKey: WYFFYSQNXVHNFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[4-(2-methylphenyl)-1,4-diazepan-1-yl]methyl}phenyl)ethan-1-amine
• IUPAC传统名: 2-(3-{[4-(2-methylphenyl)-1,4-diazepan-1-yl]methyl}phenyl)ethanamine
• 别名: 2-(3-{[4-(2-methylphenyl)-1,4-diazepan-1-yl]methyl}phenyl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.6204355
• LogD (pH = 7.4): -0.36973485
• Log P: 3.6406932
• 摩尔折射率: 104.2843 cm^3
• 极化性: 39.882374 Å^3
• 极化表面积: 32.5 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: 2
• 质子供体: 1
• Log P: 3.28
• LOG S: -3.35
• 极化表面积: 32.5 Å^2
• 可自由旋转的化学键: 5