3-methyl-N-{5-[4-(morpholin-4-yl)piperidine-1-carbonyl]-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl}benzamide

• ChemBase编号: 715331
• 分子式: C25H30N4O4S
• 平均质量: 482.5951
• 单一同位素质量: 482.19877646
• SMILES: c12c(nc(s1)NC(=O)c1cc(ccc1)C)CC(C(=O)N1CCC(N3CCOCC3)CC1)CC2=O
• Canonical SMILES: Cc1cccc(c1)C(=O)Nc1sc2c(n1)CC(CC2=O)C(=O)N1CCC(CC1)N1CCOCC1
• InChI: InChI=1S/C25H30N4O4S/c1-16-3-2-4-17(13-16)23(31)27-25-26-20-14-18(15-21(30)22(20)34-25)24(32)29-7-5-19(6-8-29)28-9-11-33-12-10-28/h2-4,13,18-19H,5-12,14-15H2,1H3,(H,26,27,31)
• InChIKey: QXXZMXNYMFJFJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-{5-[4-(morpholin-4-yl)piperidine-1-carbonyl]-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl}benzamide
• IUPAC传统名: 3-methyl-N-{5-[4-(morpholin-4-yl)piperidine-1-carbonyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl}benzamide
• 别名: 3-methyl-N-(5-{[4-(4-morpholinyl)-1-piperidinyl]carbonyl}-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide

理论计算性质

Provided by Chembridge

• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 1
• Log P: 1.4
• LOG S: -3.39

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 12.080085
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.6631624
• LogD (pH = 7.4): 1.8247267
• Log P: 1.9072888
• 摩尔折射率: 131.3245 cm^3
• 极化性: 49.631084 Å^3
• 极化表面积: 91.84 Å^2