N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

• ChemBase编号: 832192
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: n1oc(c(c1C)CCCNC(=O)C1Cc2c(OCC1)cccc2)C
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)NCCCc1c(C)noc1C
• InChI: InChI=1S/C19H24N2O3/c1-13-17(14(2)24-21-13)7-5-10-20-19(22)16-9-11-23-18-8-4-3-6-15(18)12-16/h3-4,6,8,16H,5,7,9-12H2,1-2H3,(H,20,22)
• InChIKey: ZDQVQFDAEGEDQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• IUPAC传统名: N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• 别名: N-[3-(3,5-dimethylisoxazol-4-yl)propyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.194669
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5372038
• LogD (pH = 7.4): 2.5372574
• Log P: 2.5372581
• 摩尔折射率: 93.1434 cm^3
• 极化性: 35.321453 Å^3
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.73
• LOG S: -3.93
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 5