7-methyl-4-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-2-(thiophen-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 744043
• 分子式: C21H21N3OS2
• 平均质量: 395.54094
• 单一同位素质量: 395.11260431
• SMILES: c12n(c(c(n1)C)CN1Cc3c(OC(c4cscc4)C1)ccc(c3)C)ccs2
• Canonical SMILES: Cc1ccc2c(c1)CN(CC(O2)c1ccsc1)Cc1c(C)nc2n1ccs2
• InChI: InChI=1S/C21H21N3OS2/c1-14-3-4-19-17(9-14)10-23(12-20(25-19)16-5-7-26-13-16)11-18-15(2)22-21-24(18)6-8-27-21/h3-9,13,20H,10-12H2,1-2H3
• InChIKey: LBPBWCKXRBAMRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-4-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-2-(thiophen-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-methyl-4-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-2-(thiophen-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-methyl-4-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-2-(3-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.654163
• LogD (pH = 7.4): 4.0839334
• Log P: 4.2593994
• 摩尔折射率: 122.0607 cm^3
• 极化性: 42.16704 Å^3
• 极化表面积: 29.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.91
• LOG S: -5.43
• 极化表面积: 29.77 Å^2
• 可自由旋转的化学键: 3