N-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyl-4-methyl-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide

• ChemBase编号: 337940
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: n1c(onc1CN(C(=O)c1cc2c(N(CCO2)C)cc1)CC)C1CC1
• Canonical SMILES: CCN(C(=O)c1ccc2c(c1)OCCN2C)Cc1noc(n1)C1CC1
• InChI: InChI=1S/C18H22N4O3/c1-3-22(11-16-19-17(25-20-16)12-4-5-12)18(23)13-6-7-14-15(10-13)24-9-8-21(14)2/h6-7,10,12H,3-5,8-9,11H2,1-2H3
• InChIKey: BFSAAMHLOACKFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyl-4-methyl-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide
• IUPAC传统名: N-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyl-4-methyl-2,3-dihydro-1,4-benzoxazine-7-carboxamide
• 别名: N-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyl-4-methyl-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3444822
• LogD (pH = 7.4): 2.344485
• Log P: 2.3444853
• 摩尔折射率: 95.1805 cm^3
• 极化性: 34.766933 Å^3
• 极化表面积: 71.7 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: 5
• 质子供体: 0
• Log P: 1.0
• LOG S: -2.55
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 5