2-(thiophen-2-yl)-N-(5,7,8-trimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)azetidine-1-carboxamide

• ChemBase编号: 698607
• 分子式: C19H21N3O3S
• 平均质量: 371.45334
• 单一同位素质量: 371.13036255
• SMILES: C(=O)(N1C(c2sccc2)CC1)Nc1c(c2c(c(c1C)C)OCC(=O)N2)C
• Canonical SMILES: O=C1COc2c(N1)c(C)c(c(c2C)C)NC(=O)N1CCC1c1cccs1
• InChI: InChI=1S/C19H21N3O3S/c1-10-11(2)18-17(20-15(23)9-25-18)12(3)16(10)21-19(24)22-7-6-13(22)14-5-4-8-26-14/h4-5,8,13H,6-7,9H2,1-3H3,(H,20,23)(H,21,24)
• InChIKey: HDQRNECKUYTBAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(thiophen-2-yl)-N-(5,7,8-trimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)azetidine-1-carboxamide
• IUPAC传统名: 2-(thiophen-2-yl)-N-(5,7,8-trimethyl-3-oxo-2,4-dihydro-1,4-benzoxazin-6-yl)azetidine-1-carboxamide
• 别名: 2-(2-thienyl)-N-(5,7,8-trimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)azetidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.758498
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2319512
• LogD (pH = 7.4): 3.2319334
• Log P: 3.2319515
• 摩尔折射率: 103.3509 cm^3
• 极化性: 37.71039 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.25
• LOG S: -3.83
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 2