N-(1-methyl-1H-1,2,4-triazol-3-yl)-3-{[3-(2-methylpropyl)morpholin-4-yl]methyl}benzamide

• ChemBase编号: 404588
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: c1(ncn(n1)C)NC(=O)c1cc(CN2C(CC(C)C)COCC2)ccc1
• Canonical SMILES: CC(CC1COCCN1Cc1cccc(c1)C(=O)Nc1ncn(n1)C)C
• InChI: InChI=1S/C19H27N5O2/c1-14(2)9-17-12-26-8-7-24(17)11-15-5-4-6-16(10-15)18(25)21-19-20-13-23(3)22-19/h4-6,10,13-14,17H,7-9,11-12H2,1-3H3,(H,21,22,25)
• InChIKey: FOAVCKPBNMXBPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methyl-1H-1,2,4-triazol-3-yl)-3-{[3-(2-methylpropyl)morpholin-4-yl]methyl}benzamide
• IUPAC传统名: N-(1-methyl-1,2,4-triazol-3-yl)-3-{[3-(2-methylpropyl)morpholin-4-yl]methyl}benzamide
• 别名: 3-[(3-isobutylmorpholin-4-yl)methyl]-N-(1-methyl-1H-1,2,4-triazol-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 10.905707
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3557067
• LogD (pH = 7.4): 2.7290196
• Log P: 2.8788385
• 摩尔折射率: 115.3246 cm^3
• 极化性: 38.693512 Å^3
• 极化表面积: 72.28 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: 5
• 质子供体: 1
• Log P: 2.82
• LOG S: -4.22
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6