N-(oxolan-2-ylmethyl)-2-(1H-pyrazol-1-yl)-N-({3-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)acetamide

• ChemBase编号: 573163
• 分子式: C23H27N3O3S
• 平均质量: 425.54378
• 单一同位素质量: 425.17731274
• SMILES: C(=O)(N(Cc1cc(OCCc2cscc2)ccc1)CC1OCCC1)Cn1nccc1
• Canonical SMILES: O=C(N(Cc1cccc(c1)OCCc1cscc1)CC1CCCO1)Cn1cccn1
• InChI: InChI=1S/C23H27N3O3S/c27-23(17-26-10-3-9-24-26)25(16-22-6-2-11-28-22)15-20-4-1-5-21(14-20)29-12-7-19-8-13-30-18-19/h1,3-5,8-10,13-14,18,22H,2,6-7,11-12,15-17H2
• InChIKey: SUYOYTLTNYDHBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxolan-2-ylmethyl)-2-(1H-pyrazol-1-yl)-N-({3-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)acetamide
• IUPAC传统名: N-(oxolan-2-ylmethyl)-2-(pyrazol-1-yl)-N-({3-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)acetamide
• 别名: 2-(1H-pyrazol-1-yl)-N-(tetrahydro-2-furanylmethyl)-N-{3-[2-(3-thienyl)ethoxy]benzyl}acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2983534
• LogD (pH = 7.4): 3.2984645
• Log P: 3.298466
• 摩尔折射率: 128.4655 cm^3
• 极化性: 45.162647 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.07
• LOG S: -4.84
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 10