2-[1-(2-methoxyethyl)-1H-1,2,3,4-tetrazol-5-yl]-N-(1-oxo-2,3-dihydro-1H-inden-5-yl)morpholine-4-carboxamide

• ChemBase编号: 778017
• 分子式: C18H22N6O4
• 平均质量: 386.40508
• 单一同位素质量: 386.17025321
• SMILES: c1(n(nnn1)CCOC)C1CN(C(=O)Nc2cc3c(C(=O)CC3)cc2)CCO1
• Canonical SMILES: COCCn1nnnc1C1OCCN(C1)C(=O)Nc1ccc2c(c1)CCC2=O
• InChI: InChI=1S/C18H22N6O4/c1-27-8-7-24-17(20-21-22-24)16-11-23(6-9-28-16)18(26)19-13-3-4-14-12(10-13)2-5-15(14)25/h3-4,10,16H,2,5-9,11H2,1H3,(H,19,26)
• InChIKey: WMJVNKBMZXCORL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2-methoxyethyl)-1H-1,2,3,4-tetrazol-5-yl]-N-(1-oxo-2,3-dihydro-1H-inden-5-yl)morpholine-4-carboxamide
• IUPAC传统名: 2-[1-(2-methoxyethyl)-1,2,3,4-tetrazol-5-yl]-N-(1-oxo-2,3-dihydroinden-5-yl)morpholine-4-carboxamide
• 别名: 2-[1-(2-methoxyethyl)-1H-tetrazol-5-yl]-N-(1-oxo-2,3-dihydro-1H-inden-5-yl)morpholine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.793199
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.3116587
• LogD (pH = 7.4): 0.31165707
• Log P: 0.31165874
• 摩尔折射率: 114.3383 cm^3
• 极化性: 37.597607 Å^3
• 极化表面积: 111.47 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: 1
• Log P: -0.18
• LOG S: -3.17
• 极化表面积: 111.47 Å^2
• 可自由旋转的化学键: 5