N-(oxolan-2-ylmethyl)-3-(pyridin-3-yl)-N-(thiophen-3-ylmethyl)propanamide

• ChemBase编号: 609299
• 分子式: C18H22N2O2S
• 平均质量: 330.44448
• 单一同位素质量: 330.14019895
• SMILES: N(C(=O)CCc1cnccc1)(Cc1cscc1)CC1OCCC1
• Canonical SMILES: O=C(N(Cc1cscc1)CC1CCCO1)CCc1cccnc1
• InChI: InChI=1S/C18H22N2O2S/c21-18(6-5-15-3-1-8-19-11-15)20(12-16-7-10-23-14-16)13-17-4-2-9-22-17/h1,3,7-8,10-11,14,17H,2,4-6,9,12-13H2
• InChIKey: DQYMWRIXJKTEIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxolan-2-ylmethyl)-3-(pyridin-3-yl)-N-(thiophen-3-ylmethyl)propanamide
• IUPAC传统名: N-(oxolan-2-ylmethyl)-3-(pyridin-3-yl)-N-(thiophen-3-ylmethyl)propanamide
• 别名: 3-pyridin-3-yl-N-(tetrahydrofuran-2-ylmethyl)-N-(3-thienylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3098922
• LogD (pH = 7.4): 2.4004817
• Log P: 2.401804
• 摩尔折射率: 91.3984 cm^3
• 极化性: 35.419006 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.12
• LOG S: -2.12
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 7