4-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane

• ChemBase编号: 567719
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: n1(nccc1)CC1OCCCN(Cc2cc3c(cc2C)OCCO3)C1
• Canonical SMILES: Cc1cc2OCCOc2cc1CN1CCCOC(C1)Cn1cccn1
• InChI: InChI=1S/C19H25N3O3/c1-15-10-18-19(25-9-8-24-18)11-16(15)12-21-5-3-7-23-17(13-21)14-22-6-2-4-20-22/h2,4,6,10-11,17H,3,5,7-9,12-14H2,1H3
• InChIKey: HGQIKNUUXMIFAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane
• IUPAC传统名: 4-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-(pyrazol-1-ylmethyl)-1,4-oxazepane
• 别名: 4-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.48267162
• LogD (pH = 7.4): 1.2891128
• Log P: 2.0720038
• 摩尔折射率: 107.2018 cm^3
• 极化性: 37.103912 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: 2.7
• LOG S: -3.0
• 极化表面积: 48.75 Å^2
• 可自由旋转的化学键: 4