4-methyl-N-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-2-ylmethyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide

• ChemBase编号: 539417
• 分子式: C22H23N3O2S
• 平均质量: 393.50192
• 单一同位素质量: 393.15109799
• SMILES: C1(C(=O)N(Cc2sc(cc2)C)Cc2ncccc2)Oc2c(N(C1)C)cccc2
• Canonical SMILES: Cc1ccc(s1)CN(C(=O)C1CN(C)c2c(O1)cccc2)Cc1ccccn1
• InChI: InChI=1S/C22H23N3O2S/c1-16-10-11-18(28-16)14-25(13-17-7-5-6-12-23-17)22(26)21-15-24(2)19-8-3-4-9-20(19)27-21/h3-12,21H,13-15H2,1-2H3
• InChIKey: VDUQAXRMKFBORN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-2-ylmethyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
• IUPAC传统名: 4-methyl-N-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• 别名: 4-methyl-N-[(5-methyl-2-thienyl)methyl]-N-(pyridin-2-ylmethyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.405859
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.936246
• LogD (pH = 7.4): 3.953703
• Log P: 3.9539304
• 摩尔折射率: 110.9186 cm^3
• 极化性: 42.37229 Å^3
• 极化表面积: 45.67 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: 3
• 质子供体: 0
• Log P: 2.5
• LOG S: -2.9
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5