N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-(2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetamide

• ChemBase编号: 684378
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: N1(Cc2c(OC(C1)C)cccc2)CC(=O)NCC1Oc2c(OC1)cccc2
• Canonical SMILES: O=C(CN1CC(C)Oc2c(C1)cccc2)NCC1COc2c(O1)cccc2
• InChI: InChI=1S/C21H24N2O4/c1-15-11-23(12-16-6-2-3-7-18(16)26-15)13-21(24)22-10-17-14-25-19-8-4-5-9-20(19)27-17/h2-9,15,17H,10-14H2,1H3,(H,22,24)
• InChIKey: WFNNIGLNNOXIAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-(2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetamide
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide
• 别名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-(2-methyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.0317335
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2373223
• LogD (pH = 7.4): 2.2206132
• Log P: 2.2713587
• 摩尔折射率: 101.0338 cm^3
• 极化性: 39.80297 Å^3
• 极化表面积: 60.03 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: 5
• 质子供体: 1
• Log P: 3.81
• LOG S: -3.32
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 4