1-{1-oxa-8-azaspiro[4.5]decan-8-yl}-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethan-1-one

• ChemBase编号: 795541
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: N1(C(=O)CN2Cc3c(OCC2)cccc3)CCC2(OCCC2)CC1
• Canonical SMILES: O=C(N1CCC2(CC1)CCCO2)CN1CCOc2c(C1)cccc2
• InChI: InChI=1S/C19H26N2O3/c22-18(21-9-7-19(8-10-21)6-3-12-24-19)15-20-11-13-23-17-5-2-1-4-16(17)14-20/h1-2,4-5H,3,6-15H2
• InChIKey: NXSORNOJXXYLQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-oxa-8-azaspiro[4.5]decan-8-yl}-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethan-1-one
• IUPAC传统名: 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-{1-oxa-8-azaspiro[4.5]decan-8-yl}ethanone
• 别名: 4-[2-(1-oxa-8-azaspiro[4.5]dec-8-yl)-2-oxoethyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.13155596
• LogD (pH = 7.4): 0.9315069
• Log P: 0.9945915
• 摩尔折射率: 92.7012 cm^3
• 极化性: 36.183594 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 2.17
• LOG S: -3.46
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 2