N-methyl-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)propanamide

• ChemBase编号: 765752
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: c1(noc2c1CCCC2)CN(C(=O)CCc1nn2c(c1)CNCCC2)C
• Canonical SMILES: CN(C(=O)CCc1cc2n(n1)CCCNC2)Cc1noc2c1CCCC2
• InChI: InChI=1S/C19H27N5O2/c1-23(13-17-16-5-2-3-6-18(16)26-22-17)19(25)8-7-14-11-15-12-20-9-4-10-24(15)21-14/h11,20H,2-10,12-13H2,1H3
• InChIKey: UJDPPWTVWOMQHV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1444657
• LogD (pH = 7.4): -0.5230386
• Log P: 0.7513713
• 摩尔折射率: 111.1298 cm^3
• 极化性: 37.709774 Å^3
• 极化表面积: 76.19 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: 5
• 质子供体: 1
• Log P: 0.28
• LOG S: -3.35
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 5