4-methyl-2-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]-3,4-dihydro-2H-1,4-benzoxazine

• ChemBase编号: 412176
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: C1(C(=O)N2CCN(Cc3cnccc3)CC2)Oc2c(N(C1)C)cccc2
• Canonical SMILES: O=C(C1CN(C)c2c(O1)cccc2)N1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C20H24N4O2/c1-22-15-19(26-18-7-3-2-6-17(18)22)20(25)24-11-9-23(10-12-24)14-16-5-4-8-21-13-16/h2-8,13,19H,9-12,14-15H2,1H3
• InChIKey: OJDBJZLSURUYKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]-3,4-dihydro-2H-1,4-benzoxazine
• IUPAC传统名: 4-methyl-2-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]-2,3-dihydro-1,4-benzoxazine
• 别名: 4-methyl-2-{[4-(pyridin-3-ylmethyl)piperazin-1-yl]carbonyl}-3,4-dihydro-2H-1,4-benzoxazine

理论计算性质

JChem

• Acid pKa: 14.483446
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.62400675
• LogD (pH = 7.4): 1.4072928
• Log P: 1.4363629
• 摩尔折射率: 100.9321 cm^3
• 极化性: 38.68804 Å^3
• 极化表面积: 48.91 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: 0
• Log P: 0.69
• LOG S: -1.06
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 3