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

• ChemBase编号: 507260
• 分子式: C19H26N6O3
• 平均质量: 386.44814
• 单一同位素质量: 386.20663872
• SMILES: c1(n(cnn1)C)CN(C(=O)CC1N(c2cc(C(=O)N(C)C)ccc2OC1)C)C
• Canonical SMILES: O=C(N(Cc1nncn1C)C)CC1COc2c(N1C)cc(cc2)C(=O)N(C)C
• InChI: InChI=1S/C19H26N6O3/c1-22(2)19(27)13-6-7-16-15(8-13)25(5)14(11-28-16)9-18(26)23(3)10-17-21-20-12-24(17)4/h6-8,12,14H,9-11H2,1-5H3
• InChIKey: VIQDVAHTQGRMIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N,4-trimethyl-3-({methyl[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]carbamoyl}methyl)-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
• IUPAC传统名: N,N,4-trimethyl-3-({methyl[(4-methyl-1,2,4-triazol-3-yl)methyl]carbamoyl}methyl)-2,3-dihydro-1,4-benzoxazine-6-carboxamide
• 别名: N,N,4-trimethyl-3-(2-{methyl[(4-methyl-4H-1,2,4-triazol-3-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): -0.59247416
• LogD (pH = 7.4): -0.5923491
• Log P: -0.5923475
• 摩尔折射率: 107.9297 cm^3
• 极化性: 39.37876 Å^3
• 极化表面积: 83.8 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: -1.19
• LOG S: -2.31
• 极化表面积: 83.8 Å^2
• 可自由旋转的化学键: 5