2-[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepane-1-carbonyl]-4H-chromen-4-one

• ChemBase编号: 415425
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: c1(C(=O)N2CC(N(CC3CC3)CCC2)C(C)C)cc(=O)c2c(o1)cccc2
• Canonical SMILES: CC(C1CN(CCCN1CC1CC1)C(=O)c1cc(=O)c2c(o1)cccc2)C
• InChI: InChI=1S/C22H28N2O3/c1-15(2)18-14-24(11-5-10-23(18)13-16-8-9-16)22(26)21-12-19(25)17-6-3-4-7-20(17)27-21/h3-4,6-7,12,15-16,18H,5,8-11,13-14H2,1-2H3
• InChIKey: BLFTYNSNZPNKPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepane-1-carbonyl]-4H-chromen-4-one
• IUPAC传统名: 2-[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepane-1-carbonyl]chromen-4-one
• 别名: 2-{[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-1-yl]carbonyl}-4H-chromen-4-one

理论计算性质

JChem

• Acid pKa: 14.104999
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.15027541
• LogD (pH = 7.4): 1.529298
• Log P: 2.9292433
• 摩尔折射率: 106.4809 cm^3
• 极化性: 40.825493 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.84
• LOG S: -4.31
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 4