N-ethyl-2-[2-(2-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-N-(oxolan-2-ylmethyl)acetamide

• ChemBase编号: 315545
• 分子式: C25H32N2O4
• 平均质量: 424.53258
• 单一同位素质量: 424.23620751
• SMILES: N1(CC(=O)N(CC2OCCC2)CC)CC(Oc2c(C1)cccc2)c1c(OC)cccc1
• Canonical SMILES: CCN(C(=O)CN1Cc2ccccc2OC(C1)c1ccccc1OC)CC1CCCO1
• InChI: InChI=1S/C25H32N2O4/c1-3-27(16-20-10-8-14-30-20)25(28)18-26-15-19-9-4-6-12-22(19)31-24(17-26)21-11-5-7-13-23(21)29-2/h4-7,9,11-13,20,24H,3,8,10,14-18H2,1-2H3
• InChIKey: ULUAOAVCPODDNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-[2-(2-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-N-(oxolan-2-ylmethyl)acetamide
• IUPAC传统名: N-ethyl-2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(oxolan-2-ylmethyl)acetamide
• 别名: N-ethyl-2-[2-(2-methoxyphenyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-N-(tetrahydro-2-furanylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8115035
• LogD (pH = 7.4): 3.0135398
• Log P: 3.1058052
• 摩尔折射率: 120.5444 cm^3
• 极化性: 47.17518 Å^3
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.61
• LOG S: -3.55
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 5