2-(phenylamino)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 533835
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: c1(ncc(C(=O)NCC2Cc3c(OCC2)cccc3)cn1)Nc1ccccc1
• Canonical SMILES: O=C(c1cnc(nc1)Nc1ccccc1)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C22H22N4O2/c27-21(18-14-24-22(25-15-18)26-19-7-2-1-3-8-19)23-13-16-10-11-28-20-9-5-4-6-17(20)12-16/h1-9,14-16H,10-13H2,(H,23,27)(H,24,25,26)
• InChIKey: IBUYPVWZHJAGKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(phenylamino)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: 2-(phenylamino)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyrimidine-5-carboxamide
• 别名: 2-anilino-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.757062
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.4342299
• LogD (pH = 7.4): 3.4342334
• Log P: 3.4342353
• 摩尔折射率: 108.3014 cm^3
• 极化性: 40.8532 Å^3
• 极化表面积: 76.14 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: 2
• Log P: 3.33
• LOG S: -4.77
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 5