N-[(4-hydroxyazepan-4-yl)methyl]-3-methyl-1-benzothiophene-2-carboxamide

• ChemBase编号: 504514
• 分子式: C17H22N2O2S
• 平均质量: 318.43378
• 单一同位素质量: 318.14019895
• SMILES: c1(sc2c(c1C)cccc2)C(=O)NCC1(CCNCCC1)O
• Canonical SMILES: O=C(c1sc2c(c1C)cccc2)NCC1(O)CCCNCC1
• InChI: InChI=1S/C17H22N2O2S/c1-12-13-5-2-3-6-14(13)22-15(12)16(20)19-11-17(21)7-4-9-18-10-8-17/h2-3,5-6,18,21H,4,7-11H2,1H3,(H,19,20)
• InChIKey: SEFMBSCRZFXFSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-hydroxyazepan-4-yl)methyl]-3-methyl-1-benzothiophene-2-carboxamide
• IUPAC传统名: N-[(4-hydroxyazepan-4-yl)methyl]-3-methyl-1-benzothiophene-2-carboxamide
• 别名: N-[(4-hydroxy-4-azepanyl)methyl]-3-methyl-1-benzothiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.282627
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.2427089
• LogD (pH = 7.4): -0.39374483
• Log P: 1.9642353
• 摩尔折射率: 89.1814 cm^3
• 极化性: 35.40752 Å^3
• 极化表面积: 61.36 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: 3
• Log P: 3.05
• LOG S: -4.13
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 3