1-(2-methylpyridin-4-yl)-4-{[5-(oxan-2-yl)furan-2-yl]methyl}-1,4-diazepane

• ChemBase编号: 771487
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: c1(oc(cc1)CN1CCN(c2cc(ncc2)C)CCC1)C1OCCCC1
• Canonical SMILES: Cc1nccc(c1)N1CCCN(CC1)Cc1ccc(o1)C1CCCCO1
• InChI: InChI=1S/C21H29N3O2/c1-17-15-18(8-9-22-17)24-11-4-10-23(12-13-24)16-19-6-7-21(26-19)20-5-2-3-14-25-20/h6-9,15,20H,2-5,10-14,16H2,1H3
• InChIKey: ZIFMVYWTUXRQIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylpyridin-4-yl)-4-{[5-(oxan-2-yl)furan-2-yl]methyl}-1,4-diazepane
• IUPAC传统名: 1-(2-methylpyridin-4-yl)-4-{[5-(oxan-2-yl)furan-2-yl]methyl}-1,4-diazepane
• 别名: 1-(2-methyl-4-pyridinyl)-4-{[5-(tetrahydro-2H-pyran-2-yl)-2-furyl]methyl}-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.6069654
• LogD (pH = 7.4): 0.3590346
• Log P: 2.3926976
• 摩尔折射率: 104.097 cm^3
• 极化性: 39.79773 Å^3
• 极化表面积: 41.74 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: 2.74
• LOG S: -3.12
• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 4