4-(cyclopropylmethyl)-3-(propan-2-yl)-1-(quinolin-4-yl)-1,4-diazepan-5-one

• ChemBase编号: 778067
• 分子式: C21H27N3O
• 平均质量: 337.45858
• 单一同位素质量: 337.2154125
• SMILES: N1(C(CN(c2c3c(ncc2)cccc3)CCC1=O)C(C)C)CC1CC1
• Canonical SMILES: CC(C1CN(CCC(=O)N1CC1CC1)c1ccnc2c1cccc2)C
• InChI: InChI=1S/C21H27N3O/c1-15(2)20-14-23(12-10-21(25)24(20)13-16-7-8-16)19-9-11-22-18-6-4-3-5-17(18)19/h3-6,9,11,15-16,20H,7-8,10,12-14H2,1-2H3
• InChIKey: RLLVKSLZBPZHTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclopropylmethyl)-3-(propan-2-yl)-1-(quinolin-4-yl)-1,4-diazepan-5-one
• IUPAC传统名: 4-(cyclopropylmethyl)-3-isopropyl-1-(quinolin-4-yl)-1,4-diazepan-5-one
• 别名: 4-(cyclopropylmethyl)-3-isopropyl-1-quinolin-4-yl-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.19178
• LogD (pH = 7.4): 2.863785
• Log P: 3.5074725
• 摩尔折射率: 100.1949 cm^3
• 极化性: 39.956394 Å^3
• 极化表面积: 36.44 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: 2
• 质子供体: 0
• Log P: 3.57
• LOG S: -4.71
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4