1-(3-methylpyridin-4-yl)-4-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)-1,4-diazepane

• ChemBase编号: 589120
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: C(=O)(N1CCN(c2c(cncc2)C)CCC1)C1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)N1CCCN(CC1)c1ccncc1C
• InChI: InChI=1S/C22H27N3O2/c1-17-16-23-9-7-20(17)24-10-4-11-25(13-12-24)22(26)19-8-14-27-21-6-3-2-5-18(21)15-19/h2-3,5-7,9,16,19H,4,8,10-15H2,1H3
• InChIKey: PIAUVEGVRDYSNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methylpyridin-4-yl)-4-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)-1,4-diazepane
• IUPAC传统名: 1-(3-methylpyridin-4-yl)-4-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)-1,4-diazepane
• 别名: 1-(3-methylpyridin-4-yl)-4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylcarbonyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7172366
• LogD (pH = 7.4): 1.7774355
• Log P: 2.7017028
• 摩尔折射率: 107.1866 cm^3
• 极化性: 40.765118 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.23
• LOG S: -4.62
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 2