N-cyclopropyl-2-(morpholin-4-yl)-2-(pyridin-3-yl)-N-(thiophen-3-ylmethyl)acetamide

• ChemBase编号: 718078
• 分子式: C19H23N3O2S
• 平均质量: 357.46982
• 单一同位素质量: 357.15109799
• SMILES: C(=O)(N(C1CC1)Cc1cscc1)C(N1CCOCC1)c1cnccc1
• Canonical SMILES: O=C(N(C1CC1)Cc1cscc1)C(c1cccnc1)N1CCOCC1
• InChI: InChI=1S/C19H23N3O2S/c23-19(22(17-3-4-17)13-15-5-11-25-14-15)18(16-2-1-6-20-12-16)21-7-9-24-10-8-21/h1-2,5-6,11-12,14,17-18H,3-4,7-10,13H2
• InChIKey: HCBRZAKWCYZWHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-(morpholin-4-yl)-2-(pyridin-3-yl)-N-(thiophen-3-ylmethyl)acetamide
• IUPAC传统名: N-cyclopropyl-2-(morpholin-4-yl)-2-(pyridin-3-yl)-N-(thiophen-3-ylmethyl)acetamide
• 别名: N-cyclopropyl-2-(4-morpholinyl)-2-(3-pyridinyl)-N-(3-thienylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6304396
• LogD (pH = 7.4): 1.7770804
• Log P: 1.7792984
• 摩尔折射率: 97.8934 cm^3
• 极化性: 38.05859 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.92
• LOG S: -1.29
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6