1-(pyridin-4-ylmethyl)-4-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-1,4-diazepane

• ChemBase编号: 726042
• 分子式: C20H25N3OS
• 平均质量: 355.497
• 单一同位素质量: 355.17183344
• SMILES: c1(C(=O)N2CCN(Cc3ccncc3)CCC2)scc2c1CCCC2
• Canonical SMILES: O=C(c1scc2c1CCCC2)N1CCCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C20H25N3OS/c24-20(19-18-5-2-1-4-17(18)15-25-19)23-11-3-10-22(12-13-23)14-16-6-8-21-9-7-16/h6-9,15H,1-5,10-14H2
• InChIKey: FETLAHOEOVPXMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(pyridin-4-ylmethyl)-4-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-1,4-diazepane
• IUPAC传统名: 1-(pyridin-4-ylmethyl)-4-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-1,4-diazepane
• 别名: 1-(4-pyridinylmethyl)-4-(4,5,6,7-tetrahydro-2-benzothien-1-ylcarbonyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.432611
• LogD (pH = 7.4): 2.870255
• Log P: 3.0502539
• 摩尔折射率: 102.6731 cm^3
• 极化性: 38.83568 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.72
• LOG S: -2.81
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3