N-{1-[5-methyl-1-(pyridin-2-yl)-1H-pyrazol-4-yl]ethyl}-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetamide

• ChemBase编号: 564667
• 分子式: C22H25N5O2
• 平均质量: 391.4662
• 单一同位素质量: 391.20082507
• SMILES: n1(c(c(cn1)C(NC(=O)CN1Cc2c(OCC1)cccc2)C)C)c1ncccc1
• Canonical SMILES: O=C(NC(c1cnn(c1C)c1ccccn1)C)CN1CCOc2c(C1)cccc2
• InChI: InChI=1S/C22H25N5O2/c1-16(19-13-24-27(17(19)2)21-9-5-6-10-23-21)25-22(28)15-26-11-12-29-20-8-4-3-7-18(20)14-26/h3-10,13,16H,11-12,14-15H2,1-2H3,(H,25,28)
• InChIKey: SFIGPZKVWFMOPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[5-methyl-1-(pyridin-2-yl)-1H-pyrazol-4-yl]ethyl}-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetamide
• IUPAC传统名: 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-{1-[5-methyl-1-(pyridin-2-yl)pyrazol-4-yl]ethyl}acetamide
• 别名: 2-(2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-{1-[5-methyl-1-(2-pyridinyl)-1H-pyrazol-4-yl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.841666
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4698212
• LogD (pH = 7.4): 2.2542088
• Log P: 2.2833762
• 摩尔折射率: 112.5978 cm^3
• 极化性: 42.761482 Å^3
• 极化表面积: 72.28 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: 6
• 质子供体: 1
• Log P: 2.81
• LOG S: -3.67
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5