1-(pyridin-2-ylmethyl)-4-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)-1,4-diazepane

• ChemBase编号: 456072
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: C(=O)(N1CCN(Cc2ncccc2)CCC1)C1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)N1CCCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C22H27N3O2/c26-22(19-9-15-27-21-8-2-1-6-18(21)16-19)25-12-5-11-24(13-14-25)17-20-7-3-4-10-23-20/h1-4,6-8,10,19H,5,9,11-17H2
• InChIKey: CJCVGROXXWHUEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(pyridin-2-ylmethyl)-4-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)-1,4-diazepane
• IUPAC传统名: 1-(pyridin-2-ylmethyl)-4-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)-1,4-diazepane
• 别名: 1-(pyridin-2-ylmethyl)-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): 0.9607056
• LogD (pH = 7.4): 2.0375206
• Log P: 2.1031063
• 摩尔折射率: 105.7373 cm^3
• 极化性: 41.23318 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.37
• LOG S: -2.59
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 3