2-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-4-methyl-3,4-dihydro-2H-1,4-benzoxazine

• ChemBase编号: 779359
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: C1(C(=O)N2CCC(c3n(CC4CC4)ccn3)CC2)Oc2c(N(C1)C)cccc2
• Canonical SMILES: O=C(C1CN(C)c2c(O1)cccc2)N1CCC(CC1)c1nccn1CC1CC1
• InChI: InChI=1S/C22H28N4O2/c1-24-15-20(28-19-5-3-2-4-18(19)24)22(27)25-11-8-17(9-12-25)21-23-10-13-26(21)14-16-6-7-16/h2-5,10,13,16-17,20H,6-9,11-12,14-15H2,1H3
• InChIKey: AMUJOKVRJWIWKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-4-methyl-3,4-dihydro-2H-1,4-benzoxazine
• IUPAC传统名: 2-{4-[1-(cyclopropylmethyl)imidazol-2-yl]piperidine-1-carbonyl}-4-methyl-2,3-dihydro-1,4-benzoxazine
• 别名: 2-({4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}carbonyl)-4-methyl-3,4-dihydro-2H-1,4-benzoxazine

理论计算性质

JChem

• Acid pKa: 14.504425
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.680626
• LogD (pH = 7.4): 2.330475
• Log P: 2.360993
• 摩尔折射率: 108.4567 cm^3
• 极化性: 41.436317 Å^3
• 极化表面积: 50.6 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: 3
• 质子供体: 0
• Log P: 1.8
• LOG S: -3.51
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 4