N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-3-(2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)propanamide

• ChemBase编号: 490081
• 分子式: C24H26N4O2S
• 平均质量: 434.55384
• 单一同位素质量: 434.17764709
• SMILES: c12nc(cn1CCS2)CNC(=O)CCN1Cc2c(OC(C1)c1ccccc1)cccc2
• Canonical SMILES: O=C(NCc1nc2n(c1)CCS2)CCN1CC(Oc2c(C1)cccc2)c1ccccc1
• InChI: InChI=1S/C24H26N4O2S/c29-23(25-14-20-16-28-12-13-31-24(28)26-20)10-11-27-15-19-8-4-5-9-21(19)30-22(17-27)18-6-2-1-3-7-18/h1-9,16,22H,10-15,17H2,(H,25,29)
• InChIKey: DWPNGUUCOTWYBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-3-(2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)propanamide
• IUPAC传统名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-3-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide
• 别名: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-(2-phenyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.159784
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.35885102
• LogD (pH = 7.4): 2.134716
• Log P: 3.293824
• 摩尔折射率: 123.2889 cm^3
• 极化性: 47.83282 Å^3
• 极化表面积: 59.39 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: 5
• 质子供体: 1
• Log P: 3.25
• LOG S: -5.36
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6