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

• ChemBase编号: 443750
• 分子式: C26H32N4O4S
• 平均质量: 496.62168
• 单一同位素质量: 496.21442652
• SMILES: c12c(nc(s1)NC(=O)c1cc(ccc1)C)CC(C(=O)NCC1(N3CCOCC3)CCCC1)CC2=O
• Canonical SMILES: O=C(C1CC(=O)c2c(C1)nc(s2)NC(=O)c1cccc(c1)C)NCC1(CCCC1)N1CCOCC1
• InChI: InChI=1S/C26H32N4O4S/c1-17-5-4-6-18(13-17)24(33)29-25-28-20-14-19(15-21(31)22(20)35-25)23(32)27-16-26(7-2-3-8-26)30-9-11-34-12-10-30/h4-6,13,19H,2-3,7-12,14-16H2,1H3,(H,27,32)(H,28,29,33)
• InChIKey: CVDOHZMBGIHJRF-UHFFFAOYSA-N

名称和登记号

名称

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

JChem

• Acid pKa: 12.0887165
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.9832308
• LogD (pH = 7.4): 2.9104087
• Log P: 2.9539216
• 摩尔折射率: 135.2986 cm^3
• 极化性: 51.465595 Å^3
• 极化表面积: 100.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.36
• LOG S: -4.26
• 极化表面积: 100.63 Å^2
• 可自由旋转的化学键: 6