2-(2-methylfuran-3-amido)-N-{[1-(morpholin-4-yl)cyclopentyl]methyl}-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide

• ChemBase编号: 395224
• 分子式: C24H30N4O5S
• 平均质量: 486.5838
• 单一同位素质量: 486.19369108
• SMILES: c12c(nc(NC(=O)c3c(occ3)C)s1)CC(C(=O)NCC1(N3CCOCC3)CCCC1)CC2=O
• Canonical SMILES: O=C(C1CC(=O)c2c(C1)nc(s2)NC(=O)c1ccoc1C)NCC1(CCCC1)N1CCOCC1
• InChI: InChI=1S/C24H30N4O5S/c1-15-17(4-9-33-15)22(31)27-23-26-18-12-16(13-19(29)20(18)34-23)21(30)25-14-24(5-2-3-6-24)28-7-10-32-11-8-28/h4,9,16H,2-3,5-8,10-14H2,1H3,(H,25,30)(H,26,27,31)
• InChIKey: HOUNGEDCTIDHPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methylfuran-3-amido)-N-{[1-(morpholin-4-yl)cyclopentyl]methyl}-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide
• IUPAC传统名: 2-(2-methylfuran-3-amido)-N-{[1-(morpholin-4-yl)cyclopentyl]methyl}-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
• 别名: 2-[(2-methyl-3-furoyl)amino]-N-{[1-(4-morpholinyl)cyclopentyl]methyl}-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 113.77 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 7
• 质子供体: 2
• Log P: 2.19
• LOG S: -3.34

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 10.547115
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.80961335
• LogD (pH = 7.4): 1.7365091
• Log P: 1.780307
• 摩尔折射率: 127.9205 cm^3
• 极化性: 48.410465 Å^3
• 极化表面积: 113.77 Å^2