4-(3,4-dihydro-2H-1-benzopyran-6-carbonyl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

• ChemBase编号: 556380
• 分子式: C20H28N2O4
• 平均质量: 360.44732
• 单一同位素质量: 360.20490739
• SMILES: N1(C(=O)c2cc3c(OCCC3)cc2)CC(CN2CCCC2)(O)COCC1
• Canonical SMILES: O=C(c1ccc2c(c1)CCCO2)N1CCOCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C20H28N2O4/c23-19(17-5-6-18-16(12-17)4-3-10-26-18)22-9-11-25-15-20(24,14-22)13-21-7-1-2-8-21/h5-6,12,24H,1-4,7-11,13-15H2
• InChIKey: MXHLXZVPMGVZGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,4-dihydro-2H-1-benzopyran-6-carbonyl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• IUPAC传统名: 4-(3,4-dihydro-2H-1-benzopyran-6-carbonyl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• 别名: 4-(3,4-dihydro-2H-chromen-6-ylcarbonyl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.263962
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1431785
• LogD (pH = 7.4): -0.59056735
• Log P: 1.0973995
• 摩尔折射率: 99.7903 cm^3
• 极化性: 38.36799 Å^3
• 极化表面积: 62.24 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: 5
• 质子供体: 1
• Log P: 1.87
• LOG S: -2.54
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 3