4-methyl-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide

• ChemBase编号: 474717
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: n12nc(cc1CNCCC2)CNC(=O)C1Oc2c(N(C1)C)cccc2
• Canonical SMILES: O=C(C1CN(C)c2c(O1)cccc2)NCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C18H23N5O2/c1-22-12-17(25-16-6-3-2-5-15(16)22)18(24)20-10-13-9-14-11-19-7-4-8-23(14)21-13/h2-3,5-6,9,17,19H,4,7-8,10-12H2,1H3,(H,20,24)
• InChIKey: AASAOHRPXIOTGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
• IUPAC传统名: 4-methyl-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• 别名: 4-methyl-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.04331
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.426225
• LogD (pH = 7.4): -0.79771626
• Log P: 0.45935634
• 摩尔折射率: 106.5453 cm^3
• 极化性: 36.322487 Å^3
• 极化表面积: 71.42 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: 2
• Log P: -0.72
• LOG S: -2.38
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 3