2-{[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepan-1-yl]methyl}-5-methoxy-4H-pyran-4-one

• ChemBase编号: 759497
• 分子式: C19H30N2O3
• 平均质量: 334.4531
• 单一同位素质量: 334.22564283
• SMILES: N1(C(CN(Cc2cc(=O)c(co2)OC)CCC1)C(C)C)CC1CC1
• Canonical SMILES: COc1coc(cc1=O)CN1CCCN(C(C1)C(C)C)CC1CC1
• InChI: InChI=1S/C19H30N2O3/c1-14(2)17-12-20(7-4-8-21(17)10-15-5-6-15)11-16-9-18(22)19(23-3)13-24-16/h9,13-15,17H,4-8,10-12H2,1-3H3
• InChIKey: FAUALELWUIKSAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepan-1-yl]methyl}-5-methoxy-4H-pyran-4-one
• IUPAC传统名: 2-{[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-1-yl]methyl}-5-methoxypyran-4-one
• 别名: 2-{[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-1-yl]methyl}-5-methoxy-4H-pyran-4-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1545575
• LogD (pH = 7.4): -0.12903947
• Log P: 2.3128188
• 摩尔折射率: 98.0156 cm^3
• 极化性: 37.563976 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.52
• LOG S: -2.78
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 6