4-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)butanamide

• ChemBase编号: 747175
• 分子式: C22H24N4O3
• 平均质量: 392.45096
• 单一同位素质量: 392.18484065
• SMILES: n1c(noc1CCCC(=O)NCC1Cc2c(OCC1)cccc2)c1ccncc1
• Canonical SMILES: O=C(NCC1CCOc2c(C1)cccc2)CCCc1onc(n1)c1ccncc1
• InChI: InChI=1S/C22H24N4O3/c27-20(24-15-16-10-13-28-19-5-2-1-4-18(19)14-16)6-3-7-21-25-22(26-29-21)17-8-11-23-12-9-17/h1-2,4-5,8-9,11-12,16H,3,6-7,10,13-15H2,(H,24,27)
• InChIKey: QTCNXPAIBPQFMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)butanamide
• IUPAC传统名: 4-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)butanamide
• 别名: 4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)butanamide

理论计算性质

JChem

• Acid pKa: 15.168565
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9190817
• LogD (pH = 7.4): 2.9196312
• Log P: 2.9196382
• 摩尔折射率: 119.754 cm^3
• 极化性: 42.14599 Å^3
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.04
• LOG S: -4.66
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 7