2-[methyl(pyridin-4-ylmethyl)amino]-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)acetamide

• ChemBase编号: 598412
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: C(=O)(NCC1Cc2c(OCC1)cccc2)CN(Cc1ccncc1)C
• Canonical SMILES: O=C(CN(Cc1ccncc1)C)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C20H25N3O2/c1-23(14-16-6-9-21-10-7-16)15-20(24)22-13-17-8-11-25-19-5-3-2-4-18(19)12-17/h2-7,9-10,17H,8,11-15H2,1H3,(H,22,24)
• InChIKey: CBOKLUXGTQTFRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl(pyridin-4-ylmethyl)amino]-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)acetamide
• IUPAC传统名: 2-[methyl(pyridin-4-ylmethyl)amino]-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)acetamide
• 别名: N~2~-methyl-N~2~-(pyridin-4-ylmethyl)-N~1~-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)glycinamide

理论计算性质

JChem

• Acid pKa: 15.300961
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.45889053
• LogD (pH = 7.4): 1.6847296
• Log P: 1.7831585
• 摩尔折射率: 98.4191 cm^3
• 极化性: 38.2771 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.43
• LOG S: -2.45
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6