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

• ChemBase编号: 513132
• 分子式: C20H27N3OS
• 平均质量: 357.51288
• 单一同位素质量: 357.1874835
• SMILES: n1c(csc1C)CN1CCN(CC2Cc3c(OCC2)cccc3)CC1
• Canonical SMILES: Cc1scc(n1)CN1CCN(CC1)CC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C20H27N3OS/c1-16-21-19(15-25-16)14-23-9-7-22(8-10-23)13-17-6-11-24-20-5-3-2-4-18(20)12-17/h2-5,15,17H,6-14H2,1H3
• InChIKey: LDTBOGZLZYIIQY-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-benzoxepin-4-ylmethyl)piperazine
• IUPAC传统名: 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperazine
• 别名: 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.11141118
• LogD (pH = 7.4): 1.628044
• Log P: 2.8165631
• 摩尔折射率: 102.9495 cm^3
• 极化性: 40.064133 Å^3
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.57
• LOG S: -2.99
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 4