N,N,4-trimethyl-3-({methyl[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]carbamoyl}methyl)-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide

• ChemBase编号: 327955
• 分子式: C19H25N5O4
• 平均质量: 387.4329
• 单一同位素质量: 387.19065431
• SMILES: N1(c2cc(C(=O)N(C)C)ccc2OCC1CC(=O)N(Cc1nnc(o1)C)C)C
• Canonical SMILES: O=C(N(Cc1nnc(o1)C)C)CC1COc2c(N1C)cc(cc2)C(=O)N(C)C
• InChI: InChI=1S/C19H25N5O4/c1-12-20-21-17(28-12)10-23(4)18(25)9-14-11-27-16-7-6-13(19(26)22(2)3)8-15(16)24(14)5/h6-8,14H,9-11H2,1-5H3
• InChIKey: BMJSWOFHQLZTQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N,4-trimethyl-3-({methyl[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]carbamoyl}methyl)-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
• IUPAC传统名: N,N,4-trimethyl-3-({methyl[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]carbamoyl}methyl)-2,3-dihydro-1,4-benzoxazine-6-carboxamide
• 别名: N,N,4-trimethyl-3-(2-{methyl[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino}-2-oxoethyl)-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.6325991
• LogD (pH = 7.4): -0.63259745
• Log P: -0.63259745
• 摩尔折射率: 105.2283 cm^3
• 极化性: 38.58891 Å^3
• 极化表面积: 92.01 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: 6
• 质子供体: 0
• Log P: -0.81
• LOG S: -2.64
• 极化表面积: 92.01 Å^2
• 可自由旋转的化学键: 5