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

• ChemBase编号: 760881
• 分子式: C19H24N4O3S
• 平均质量: 388.48386
• 单一同位素质量: 388.15691165
• SMILES: N1(c2cc(C(=O)N(C)C)ccc2OCC1CC(=O)NCCc1ncsc1)C
• Canonical SMILES: CN(C(=O)c1ccc2c(c1)N(C)C(CO2)CC(=O)NCCc1ncsc1)C
• InChI: InChI=1S/C19H24N4O3S/c1-22(2)19(25)13-4-5-17-16(8-13)23(3)15(10-26-17)9-18(24)20-7-6-14-11-27-12-21-14/h4-5,8,11-12,15H,6-7,9-10H2,1-3H3,(H,20,24)
• InChIKey: NFVAXCDHNOHPGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.848912
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.94304234
• LogD (pH = 7.4): 0.94332933
• Log P: 0.94333297
• 摩尔折射率: 105.0239 cm^3
• 极化性: 39.453213 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.41
• LOG S: -2.99
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 6