{[4-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}(methyl)[2-(pyridin-2-yl)ethyl]amine

• ChemBase编号: 346848
• 分子式: C27H29N3O4
• 平均质量: 459.53686
• 单一同位素质量: 459.21580642
• SMILES: N1(C(=O)C2Oc3c(OC2)cccc3)Cc2c(OCC1)ccc(c2)CN(CCc1ncccc1)C
• Canonical SMILES: CN(Cc1ccc2c(c1)CN(CCO2)C(=O)C1COc2c(O1)cccc2)CCc1ccccn1
• InChI: InChI=1S/C27H29N3O4/c1-29(13-11-22-6-4-5-12-28-22)17-20-9-10-23-21(16-20)18-30(14-15-32-23)27(31)26-19-33-24-7-2-3-8-25(24)34-26/h2-10,12,16,26H,11,13-15,17-19H2,1H3
• InChIKey: WDZCSOHMPUQITO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[4-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}(methyl)[2-(pyridin-2-yl)ethyl]amine
• IUPAC传统名: {[4-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl}(methyl)[2-(pyridin-2-yl)ethyl]amine
• 别名: N-{[4-(2,3-dihydro-1,4-benzodioxin-2-ylcarbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}-N-methyl-2-(2-pyridinyl)ethanamine

理论计算性质

JChem

• Acid pKa: 12.63578
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.13939953
• LogD (pH = 7.4): 1.5289652
• Log P: 2.9786863
• 摩尔折射率: 128.7433 cm^3
• 极化性: 50.256207 Å^3
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.27
• LOG S: -3.09
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 6