2-(2H-1,3-benzodioxol-5-yl)-1-[7-(morpholin-4-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethan-1-one

• ChemBase编号: 519263
• 分子式: C23H26N2O5
• 平均质量: 410.46294
• 单一同位素质量: 410.18417194
• SMILES: N1(C(=O)Cc2cc3c(OCO3)cc2)Cc2c(OCC1)ccc(c2)CN1CCOCC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2)CN1CCOCC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H26N2O5/c26-23(13-17-1-4-21-22(12-17)30-16-29-21)25-7-10-28-20-3-2-18(11-19(20)15-25)14-24-5-8-27-9-6-24/h1-4,11-12H,5-10,13-16H2
• InChIKey: ZTNKJOIYFVDEAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,3-benzodioxol-5-yl)-1-[7-(morpholin-4-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethan-1-one
• IUPAC传统名: 2-(2H-1,3-benzodioxol-5-yl)-1-[7-(morpholin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
• 别名: 4-(1,3-benzodioxol-5-ylacetyl)-7-(4-morpholinylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.96172976
• LogD (pH = 7.4): 1.9424243
• Log P: 1.9928104
• 摩尔折射率: 111.4721 cm^3
• 极化性: 43.450348 Å^3
• 极化表面积: 60.47 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: 0
• Log P: 3.39
• LOG S: -0.94
• 极化表面积: 60.47 Å^2
• 可自由旋转的化学键: 4