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

• ChemBase编号: 787318
• 分子式: C19H27N3S
• 平均质量: 329.50278
• 单一同位素质量: 329.19256888
• SMILES: N1(Cc2sccc2)CCN(Cc2cc(ccc2)CCN)CCC1
• Canonical SMILES: NCCc1cccc(c1)CN1CCCN(CC1)Cc1cccs1
• InChI: InChI=1S/C19H27N3S/c20-8-7-17-4-1-5-18(14-17)15-21-9-3-10-22(12-11-21)16-19-6-2-13-23-19/h1-2,4-6,13-14H,3,7-12,15-16,20H2
• InChIKey: NDYBOGCZSACVMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methyl}phenyl)ethan-1-amine
• IUPAC传统名: 2-(3-{[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methyl}phenyl)ethanamine
• 别名: 2-(3-{[4-(2-thienylmethyl)-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): -3.5521545
• LogD (pH = 7.4): -1.227097
• Log P: 2.873506
• 摩尔折射率: 100.2471 cm^3
• 极化性: 38.9442 Å^3
• 极化表面积: 32.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.07
• LOG S: -2.36
• 极化表面积: 32.5 Å^2
• 可自由旋转的化学键: 6