2-methyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,3-benzoxazole-6-carboxamide

• ChemBase编号: 863034
• 分子式: C20H20N2O3
• 平均质量: 336.3844
• 单一同位素质量: 336.14739251
• SMILES: n1c(oc2c1ccc(C(=O)NCC1Cc3c(OCC1)cccc3)c2)C
• Canonical SMILES: Cc1nc2c(o1)cc(cc2)C(=O)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C20H20N2O3/c1-13-22-17-7-6-16(11-19(17)25-13)20(23)21-12-14-8-9-24-18-5-3-2-4-15(18)10-14/h2-7,11,14H,8-10,12H2,1H3,(H,21,23)
• InChIKey: ZMWPFXQUUDHTCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,3-benzoxazole-6-carboxamide
• IUPAC传统名: 2-methyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,3-benzoxazole-6-carboxamide
• 别名: 2-methyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,3-benzoxazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.460617
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.708712
• LogD (pH = 7.4): 2.708718
• Log P: 2.708718
• 摩尔折射率: 94.3107 cm^3
• 极化性: 37.169746 Å^3
• 极化表面积: 64.36 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: 1
• Log P: 3.23
• LOG S: -4.41
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 3