N-[1-(1H-imidazol-4-ylmethyl)azepan-4-yl]-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carboxamide

• ChemBase编号: 313338
• 分子式: C20H28N4OS
• 平均质量: 372.52752
• 单一同位素质量: 372.19838254
• SMILES: c1(sc2c(c1)CCCCC2)C(=O)NC1CCN(Cc2nc[nH]c2)CCC1
• Canonical SMILES: O=C(c1cc2c(s1)CCCCC2)NC1CCCN(CC1)Cc1c[nH]cn1
• InChI: InChI=1S/C20H28N4OS/c25-20(19-11-15-5-2-1-3-7-18(15)26-19)23-16-6-4-9-24(10-8-16)13-17-12-21-14-22-17/h11-12,14,16H,1-10,13H2,(H,21,22)(H,23,25)
• InChIKey: GJQNIPHUHADVDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1H-imidazol-4-ylmethyl)azepan-4-yl]-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carboxamide
• IUPAC传统名: N-[1-(1H-imidazol-4-ylmethyl)azepan-4-yl]-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carboxamide
• 别名: N-[1-(1H-imidazol-4-ylmethyl)-4-azepanyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.902638
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2439525
• LogD (pH = 7.4): 2.7807276
• Log P: 3.2213497
• 摩尔折射率: 106.0852 cm^3
• 极化性: 40.243458 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.79
• LOG S: -4.3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4