1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-(pyridin-2-ylmethyl)-1,4-diazepane

• ChemBase编号: 639763
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: c1(cc2c(cc1C)OCCO2)CN1CCN(Cc2ncccc2)CCC1
• Canonical SMILES: Cc1cc2OCCOc2cc1CN1CCCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C21H27N3O2/c1-17-13-20-21(26-12-11-25-20)14-18(17)15-23-7-4-8-24(10-9-23)16-19-5-2-3-6-22-19/h2-3,5-6,13-14H,4,7-12,15-16H2,1H3
• InChIKey: JLTXIXBXPUGZKB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 103.4483 cm^3
• 极化性: 40.310585 Å^3
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.46112922
• LogD (pH = 7.4): 1.3193475
• Log P: 2.4365485

Provided by Chembridge

• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0
• Log P: 1.78
• LOG S: -0.99