15-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-13-oxo-9-(pyridin-3-yl)-8-thia-1-azatricyclo[9.4.0.02,7]pentadeca-2(7),3,5,11,14-pentaene-12-carboxamide

• ChemBase编号: 674691
• 分子式: C25H22N4O3S
• 平均质量: 458.53218
• 单一同位素质量: 458.14126158
• SMILES: c12n(c(cc(=O)c1C(=O)NCc1onc(c1)C)C)c1c(SC(C2)c2cnccc2)cccc1
• Canonical SMILES: Cc1noc(c1)CNC(=O)c1c(=O)cc(n2c1CC(Sc1c2cccc1)c1cccnc1)C
• InChI: InChI=1S/C25H22N4O3S/c1-15-10-18(32-28-15)14-27-25(31)24-20-12-23(17-6-5-9-26-13-17)33-22-8-4-3-7-19(22)29(20)16(2)11-21(24)30/h3-11,13,23H,12,14H2,1-2H3,(H,27,31)
• InChIKey: NFHHSUHDSHUONL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 15-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-13-oxo-9-(pyridin-3-yl)-8-thia-1-azatricyclo[9.4.0.0^2,^7]pentadeca-2(7),3,5,11,14-pentaene-12-carboxamide
• IUPAC传统名: 15-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-13-oxo-9-(pyridin-3-yl)-8-thia-1-azatricyclo[9.4.0.0^2,^7]pentadeca-2(7),3,5,11,14-pentaene-12-carboxamide
• 别名: 11-methyl-N-[(3-methyl-5-isoxazolyl)methyl]-9-oxo-6-(3-pyridinyl)-7,9-dihydro-6H-pyrido[2,1-d][1,5]benzothiazepine-8-carboxamide

理论计算性质

JChem

• Acid pKa: 12.6639595
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3922846
• LogD (pH = 7.4): 2.4649208
• Log P: 2.465954
• 摩尔折射率: 131.4956 cm^3
• 极化性: 48.300087 Å^3
• 极化表面积: 88.33 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: 5
• 质子供体: 1
• Log P: 1.57
• LOG S: -5.92
• 极化表面积: 90.02 Å^2
• 可自由旋转的化学键: 4