N-methyl-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-2-[4-(pyridin-4-ylmethyl)morpholin-3-yl]acetamide

• ChemBase编号: 728395
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: C(=O)(CC1N(Cc2ccncc2)CCOC1)N(CCn1c(ncc1)C)C
• Canonical SMILES: O=C(N(CCn1ccnc1C)C)CC1COCCN1Cc1ccncc1
• InChI: InChI=1S/C19H27N5O2/c1-16-21-7-8-23(16)10-9-22(2)19(25)13-18-15-26-12-11-24(18)14-17-3-5-20-6-4-17/h3-8,18H,9-15H2,1-2H3
• InChIKey: ZSYQATQYBQVBAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-2-[4-(pyridin-4-ylmethyl)morpholin-3-yl]acetamide
• IUPAC传统名: N-methyl-N-[2-(2-methylimidazol-1-yl)ethyl]-2-[4-(pyridin-4-ylmethyl)morpholin-3-yl]acetamide
• 别名: N-methyl-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-2-[4-(4-pyridinylmethyl)-3-morpholinyl]acetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.3886797
• LogD (pH = 7.4): -0.41098654
• Log P: -0.076366015
• 摩尔折射率: 99.9693 cm^3
• 极化性: 38.717285 Å^3
• 极化表面积: 63.49 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: 5
• 质子供体: 0
• Log P: -1.07
• LOG S: -0.9
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 7