N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

• ChemBase编号: 822162
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: n1c(noc1C1CCC1)CN(C(=O)C1Cc2c(OCC1)cccc2)C
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)N(Cc1noc(n1)C1CCC1)C
• InChI: InChI=1S/C19H23N3O3/c1-22(12-17-20-18(25-21-17)13-6-4-7-13)19(23)15-9-10-24-16-8-3-2-5-14(16)11-15/h2-3,5,8,13,15H,4,6-7,9-12H2,1H3
• InChIKey: JBEBGJAOLCKGCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• IUPAC传统名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• 别名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9515307
• LogD (pH = 7.4): 2.9515307
• Log P: 2.9515307
• 摩尔折射率: 94.0686 cm^3
• 极化性: 35.656845 Å^3
• 极化表面积: 68.46 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: 5
• 质子供体: 0
• Log P: 2.25
• LOG S: -3.61
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 4