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

• ChemBase编号: 619963
• 分子式: C18H21NO3
• 平均质量: 299.36424
• 单一同位素质量: 299.15214354
• SMILES: C(=O)(N(Cc1oc(cc1)C)C)C1Cc2c(OCC1)cccc2
• Canonical SMILES: Cc1ccc(o1)CN(C(=O)C1CCOc2c(C1)cccc2)C
• InChI: InChI=1S/C18H21NO3/c1-13-7-8-16(22-13)12-19(2)18(20)15-9-10-21-17-6-4-3-5-14(17)11-15/h3-8,15H,9-12H2,1-2H3
• InChIKey: KJVOJHCUFFBTPA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.5920353
• LogD (pH = 7.4): 2.5920355
• Log P: 2.5920355
• 摩尔折射率: 85.0415 cm^3
• 极化性: 32.594257 Å^3
• 极化表面积: 42.68 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: 3
• 质子供体: 0
• Log P: 3.02
• LOG S: -3.96
• 极化表面积: 42.68 Å^2
• 可自由旋转的化学键: 3