5-(pyrrolidin-1-yl)-3-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyridazine

• ChemBase编号: 727166
• 分子式: C19H23N3O
• 平均质量: 309.40542
• 单一同位素质量: 309.18411237
• SMILES: N1(c2cc(nnc2)CC2Cc3c(OCC2)cccc3)CCCC1
• Canonical SMILES: C1CCN(C1)c1cnnc(c1)CC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C19H23N3O/c1-2-6-19-16(5-1)11-15(7-10-23-19)12-17-13-18(14-20-21-17)22-8-3-4-9-22/h1-2,5-6,13-15H,3-4,7-12H2
• InChIKey: ZBISGYRDVIIRQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(pyrrolidin-1-yl)-3-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyridazine
• IUPAC传统名: 5-(pyrrolidin-1-yl)-3-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyridazine
• 别名: 5-pyrrolidin-1-yl-3-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyridazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3419244
• LogD (pH = 7.4): 2.6674218
• Log P: 2.800307
• 摩尔折射率: 93.5296 cm^3
• 极化性: 34.913467 Å^3
• 极化表面积: 38.25 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: 3
• 质子供体: 0
• Log P: 3.04
• LOG S: -4.05
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 3