N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

• ChemBase编号: 507978
• 分子式: C20H24N2O2S
• 平均质量: 356.48176
• 单一同位素质量: 356.15584902
• SMILES: c1(sc2c(c1)CCCC2)C(=O)N(Cc1ncccc1)CC1OCCC1
• Canonical SMILES: O=C(c1cc2c(s1)CCCC2)N(Cc1ccccn1)CC1CCCO1
• InChI: InChI=1S/C20H24N2O2S/c23-20(19-12-15-6-1-2-9-18(15)25-19)22(14-17-8-5-11-24-17)13-16-7-3-4-10-21-16/h3-4,7,10,12,17H,1-2,5-6,8-9,11,13-14H2
• InChIKey: LAYUMAUQJCBQPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• IUPAC传统名: N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• 别名: N-(2-pyridinylmethyl)-N-(tetrahydro-2-furanylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7580032
• LogD (pH = 7.4): 3.7754476
• Log P: 3.7756748
• 摩尔折射率: 99.4282 cm^3
• 极化性: 38.015026 Å^3
• 极化表面积: 42.43 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: 3
• 质子供体: 0
• Log P: 2.78
• LOG S: -2.87
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5