1-{1-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]azetidin-3-yl}-3,5-dimethyl-1H-pyrazole

• ChemBase编号: 787447
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: n1(C2CN(C2)Cc2c(cc3c(c2)OCCCO3)OC)nc(cc1C)C
• Canonical SMILES: COc1cc2OCCCOc2cc1CN1CC(C1)n1nc(cc1C)C
• InChI: InChI=1S/C19H25N3O3/c1-13-7-14(2)22(20-13)16-11-21(12-16)10-15-8-18-19(9-17(15)23-3)25-6-4-5-24-18/h7-9,16H,4-6,10-12H2,1-3H3
• InChIKey: ZZKLFVTTZVFSAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]azetidin-3-yl}-3,5-dimethyl-1H-pyrazole
• IUPAC传统名: 1-{1-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]azetidin-3-yl}-3,5-dimethylpyrazole
• 别名: 1-{1-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]azetidin-3-yl}-3,5-dimethyl-1H-pyrazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1836097
• LogD (pH = 7.4): 1.763061
• Log P: 1.7788181
• 摩尔折射率: 107.3215 cm^3
• 极化性: 37.006348 Å^3
• 极化表面积: 48.75 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: 5
• 质子供体: 0
• Log P: 2.35
• LOG S: -2.7
• 极化表面积: 48.75 Å^2
• 可自由旋转的化学键: 4