3-methyl-7-[2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 337965
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: C1(=O)N(CC2(O1)CN(C(=O)CN1Cc3c(OCC1)cccc3)CCC2)C
• Canonical SMILES: CN1CC2(OC1=O)CCCN(C2)C(=O)CN1CCOc2c(C1)cccc2
• InChI: InChI=1S/C19H25N3O4/c1-20-13-19(26-18(20)24)7-4-8-22(14-19)17(23)12-21-9-10-25-16-6-3-2-5-15(16)11-21/h2-3,5-6H,4,7-14H2,1H3
• InChIKey: CRSKGEDBSHIHBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-7-[2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 7-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 7-(2,3-dihydro-1,4-benzoxazepin-4(5H)-ylacetyl)-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.12789993
• LogD (pH = 7.4): 0.7486603
• Log P: 0.7864775
• 摩尔折射率: 95.8408 cm^3
• 极化性: 37.42317 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.63
• LOG S: -3.21
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 2