1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)piperazine

• ChemBase编号: 606092
• 分子式: C20H25N3O2S
• 平均质量: 371.4964
• 单一同位素质量: 371.16674806
• SMILES: n1c(csc1C)CN1CCN(C(=O)C2Cc3c(OCC2)cccc3)CC1
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)N1CCN(CC1)Cc1csc(n1)C
• InChI: InChI=1S/C20H25N3O2S/c1-15-21-18(14-26-15)13-22-7-9-23(10-8-22)20(24)17-6-11-25-19-5-3-2-4-16(19)12-17/h2-5,14,17H,6-13H2,1H3
• InChIKey: AZAYLSDVSFDJBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)piperazine
• IUPAC传统名: 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)piperazine
• 别名: 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylcarbonyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8188455
• LogD (pH = 7.4): 2.0390043
• Log P: 2.0426764
• 摩尔折射率: 102.6779 cm^3
• 极化性: 39.82743 Å^3
• 极化表面积: 45.67 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: 2.41
• LOG S: -3.97
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 3