3-methyl-N-(oxolan-2-ylmethyl)-N-({4-[2-(pyridin-2-yl)ethoxy]phenyl}methyl)thiophene-2-carboxamide

• ChemBase编号: 487993
• 分子式: C25H28N2O3S
• 平均质量: 436.56642
• 单一同位素质量: 436.18206377
• SMILES: C(=O)(c1c(ccs1)C)N(Cc1ccc(cc1)OCCc1ncccc1)CC1OCCC1
• Canonical SMILES: Cc1ccsc1C(=O)N(Cc1ccc(cc1)OCCc1ccccn1)CC1CCCO1
• InChI: InChI=1S/C25H28N2O3S/c1-19-12-16-31-24(19)25(28)27(18-23-6-4-14-29-23)17-20-7-9-22(10-8-20)30-15-11-21-5-2-3-13-26-21/h2-3,5,7-10,12-13,16,23H,4,6,11,14-15,17-18H2,1H3
• InChIKey: UEJCBERZFKGMMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-(oxolan-2-ylmethyl)-N-({4-[2-(pyridin-2-yl)ethoxy]phenyl}methyl)thiophene-2-carboxamide
• IUPAC传统名: 3-methyl-N-(oxolan-2-ylmethyl)-N-({4-[2-(pyridin-2-yl)ethoxy]phenyl}methyl)thiophene-2-carboxamide
• 别名: 3-methyl-N-{4-[2-(2-pyridinyl)ethoxy]benzyl}-N-(tetrahydro-2-furanylmethyl)-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.32026
• LogD (pH = 7.4): 4.5052075
• Log P: 4.5082173
• 摩尔折射率: 122.8243 cm^3
• 极化性: 47.1684 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.32
• LOG S: -5.63
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 9