N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide

• ChemBase编号: 791064
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: C(=O)(C(N1CCOCC1)c1cnccc1)N(Cc1cc2c(non2)cc1)C
• Canonical SMILES: O=C(C(c1cccnc1)N1CCOCC1)N(Cc1ccc2c(c1)non2)C
• InChI: InChI=1S/C19H21N5O3/c1-23(13-14-4-5-16-17(11-14)22-27-21-16)19(25)18(15-3-2-6-20-12-15)24-7-9-26-10-8-24/h2-6,11-12,18H,7-10,13H2,1H3
• InChIKey: UEVLMTGWZAGIEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide
• IUPAC传统名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide
• 别名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-2-(4-morpholinyl)-2-(3-pyridinyl)acetamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.7480381
• LogD (pH = 7.4): 0.8813314
• Log P: 0.8833146
• 摩尔折射率: 99.6532 cm^3
• 极化性: 39.09377 Å^3
• 极化表面积: 84.59 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: 7
• 质子供体: 0
• Log P: 0.35
• LOG S: -2.19
• 极化表面积: 84.59 Å^2
• 可自由旋转的化学键: 5