4-methyl-N-[2-(4-sulfamoylphenyl)ethyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide

• ChemBase编号: 661320
• 分子式: C18H21N3O4S
• 平均质量: 375.44204
• 单一同位素质量: 375.12527717
• SMILES: S(=O)(=O)(c1ccc(cc1)CCNC(=O)C1Oc2c(N(C1)C)cccc2)N
• Canonical SMILES: O=C(C1CN(C)c2c(O1)cccc2)NCCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C18H21N3O4S/c1-21-12-17(25-16-5-3-2-4-15(16)21)18(22)20-11-10-13-6-8-14(9-7-13)26(19,23)24/h2-9,17H,10-12H2,1H3,(H,20,22)(H2,19,23,24)
• InChIKey: MKGYMUHVQQDPPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-[2-(4-sulfamoylphenyl)ethyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
• IUPAC传统名: 4-methyl-N-[2-(4-sulfamoylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• 别名: N-{2-[4-(aminosulfonyl)phenyl]ethyl}-4-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 10.223775
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4779097
• LogD (pH = 7.4): 1.4773545
• Log P: 1.4779316
• 摩尔折射率: 99.0551 cm^3
• 极化性: 38.56999 Å^3
• 极化表面积: 101.73 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: 4
• 质子供体: 2
• Log P: 0.26
• LOG S: -3.47
• 极化表面积: 101.73 Å^2
• 可自由旋转的化学键: 5