N-(pyridin-3-ylmethyl)-N-(thiophen-3-ylmethyl)morpholine-2-carboxamide

• ChemBase编号: 512210
• 分子式: C16H19N3O2S
• 平均质量: 317.40596
• 单一同位素质量: 317.11979786
• SMILES: N(C(=O)C1OCCNC1)(Cc1cscc1)Cc1cnccc1
• Canonical SMILES: O=C(N(Cc1cscc1)Cc1cccnc1)C1CNCCO1
• InChI: InChI=1S/C16H19N3O2S/c20-16(15-9-18-5-6-21-15)19(11-14-3-7-22-12-14)10-13-2-1-4-17-8-13/h1-4,7-8,12,15,18H,5-6,9-11H2
• InChIKey: ZEXRLKUTMMKQPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(pyridin-3-ylmethyl)-N-(thiophen-3-ylmethyl)morpholine-2-carboxamide
• IUPAC传统名: N-(pyridin-3-ylmethyl)-N-(thiophen-3-ylmethyl)morpholine-2-carboxamide
• 别名: N-(pyridin-3-ylmethyl)-N-(3-thienylmethyl)morpholine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 17.910967
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3348929
• LogD (pH = 7.4): 0.43274748
• Log P: 0.93068594
• 摩尔折射率: 85.3875 cm^3
• 极化性: 33.269825 Å^3
• 极化表面积: 54.46 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: 4
• 质子供体: 1
• Log P: -0.03
• LOG S: -1.5
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5