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

• ChemBase编号: 720043
• 分子式: C18H22N4O2S
• 平均质量: 358.45788
• 单一同位素质量: 358.14634696
• SMILES: c1(nc(cs1)CNC(=O)C1Oc2c(N(C1)C)cccc2)N1CCCC1
• Canonical SMILES: O=C(C1CN(C)c2c(O1)cccc2)NCc1csc(n1)N1CCCC1
• InChI: InChI=1S/C18H22N4O2S/c1-21-11-16(24-15-7-3-2-6-14(15)21)17(23)19-10-13-12-25-18(20-13)22-8-4-5-9-22/h2-3,6-7,12,16H,4-5,8-11H2,1H3,(H,19,23)
• InChIKey: CMSDJILKKKXBFA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.940089
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5212023
• LogD (pH = 7.4): 2.5215895
• Log P: 2.5215957
• 摩尔折射率: 98.2713 cm^3
• 极化性: 36.999367 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.33
• LOG S: -3.4
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 4