1-(furan-3-carbonyl)-4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,4-diazepane

• ChemBase编号: 851776
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: C(=O)(c1cocc1)N1CCN(CC2Cc3c(OCC2)cccc3)CCC1
• Canonical SMILES: O=C(c1ccoc1)N1CCCN(CC1)CC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C21H26N2O3/c24-21(19-7-12-25-16-19)23-9-3-8-22(10-11-23)15-17-6-13-26-20-5-2-1-4-18(20)14-17/h1-2,4-5,7,12,16-17H,3,6,8-11,13-15H2
• InChIKey: XYIONQSAIFHFPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-3-carbonyl)-4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,4-diazepane
• IUPAC传统名: 1-(furan-3-carbonyl)-4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,4-diazepane
• 别名: 1-(3-furoyl)-4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.37426117
• LogD (pH = 7.4): 1.3750819
• Log P: 2.5100348
• 摩尔折射率: 101.5305 cm^3
• 极化性: 38.708096 Å^3
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.29
• LOG S: -4.59
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 3