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

• ChemBase编号: 613387
• 分子式: C18H23N5O3S
• 平均质量: 389.47192
• 单一同位素质量: 389.15216062
• SMILES: N1(c2cc(C(=O)N(C)C)ccc2OCC1CC(=O)NCc1nc(sc1)N)C
• Canonical SMILES: O=C(CC1COc2c(N1C)cc(cc2)C(=O)N(C)C)NCc1csc(n1)N
• InChI: InChI=1S/C18H23N5O3S/c1-22(2)17(25)11-4-5-15-14(6-11)23(3)13(9-26-15)7-16(24)20-8-12-10-27-18(19)21-12/h4-6,10,13H,7-9H2,1-3H3,(H2,19,21)(H,20,24)
• InChIKey: AGBFDKLOBLPBRL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.675116
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.5304923
• LogD (pH = 7.4): 0.561237
• Log P: 0.5616443
• 摩尔折射率: 104.4982 cm^3
• 极化性: 38.771816 Å^3
• 极化表面积: 100.79 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: -0.85
• LOG S: -2.62
• 极化表面积: 100.79 Å^2
• 可自由旋转的化学键: 5