7-(3,6-dimethylpyrazin-2-yl)-4-[2-(pyrrolidin-1-yl)ethyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 683500
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c12c(c(cc(c3nc(cnc3C)C)c1)O)OCCN(C2)CCN1CCCC1
• Canonical SMILES: Cc1cnc(c(n1)c1cc2CN(CCOc2c(c1)O)CCN1CCCC1)C
• InChI: InChI=1S/C21H28N4O2/c1-15-13-22-16(2)20(23-15)17-11-18-14-25(8-7-24-5-3-4-6-24)9-10-27-21(18)19(26)12-17/h11-13,26H,3-10,14H2,1-2H3
• InChIKey: RQFAFULLULSGMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3,6-dimethylpyrazin-2-yl)-4-[2-(pyrrolidin-1-yl)ethyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 7-(3,6-dimethylpyrazin-2-yl)-4-[2-(pyrrolidin-1-yl)ethyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-(3,6-dimethylpyrazin-2-yl)-4-(2-pyrrolidin-1-ylethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.62849
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7049103
• LogD (pH = 7.4): -0.15359458
• Log P: 1.0508232
• 摩尔折射率: 106.2693 cm^3
• 极化性: 42.47415 Å^3
• 极化表面积: 61.72 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: 6
• 质子供体: 1
• Log P: 2.08
• LOG S: -2.65
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 4