1-(4-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl)-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 354292
• 分子式: C22H26N4O3
• 平均质量: 394.46684
• 单一同位素质量: 394.20049071
• SMILES: C1(C(=O)N2CCC(C(=O)NCc3ncccc3)CC2)Oc2c(N(C1)C)cccc2
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CN(C)c2c(O1)cccc2)NCc1ccccn1
• InChI: InChI=1S/C22H26N4O3/c1-25-15-20(29-19-8-3-2-7-18(19)25)22(28)26-12-9-16(10-13-26)21(27)24-14-17-6-4-5-11-23-17/h2-8,11,16,20H,9-10,12-15H2,1H3,(H,24,27)
• InChIKey: GDELNFFRWQDTMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl)-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-(4-methyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
• 别名: 1-[(4-methyl-3,4-dihydro-2H-1,4-benzoxazin-2-yl)carbonyl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.352758
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1425622
• LogD (pH = 7.4): 1.1603276
• Log P: 1.1605593
• 摩尔折射率: 109.4606 cm^3
• 极化性: 42.06442 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.28
• LOG S: -2.33
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 4