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

• ChemBase编号: 622704
• 分子式: C22H29N3O
• 平均质量: 351.48516
• 单一同位素质量: 351.23106256
• SMILES: N1(C(CN(c2nc3c(c(c2)C)cccc3)CCC1=O)C(C)C)CC1CC1
• Canonical SMILES: CC(C1CN(CCC(=O)N1CC1CC1)c1cc(C)c2c(n1)cccc2)C
• InChI: InChI=1S/C22H29N3O/c1-15(2)20-14-24(11-10-22(26)25(20)13-17-8-9-17)21-12-16(3)18-6-4-5-7-19(18)23-21/h4-7,12,15,17,20H,8-11,13-14H2,1-3H3
• InChIKey: ZPSSGZARLVUPCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclopropylmethyl)-1-(4-methylquinolin-2-yl)-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC传统名: 4-(cyclopropylmethyl)-3-isopropyl-1-(4-methylquinolin-2-yl)-1,4-diazepan-5-one
• 别名: 4-(cyclopropylmethyl)-3-isopropyl-1-(4-methylquinolin-2-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): 3.559346
• LogD (pH = 7.4): 4.55341
• Log P: 4.615351
• 摩尔折射率: 105.5496 cm^3
• 极化性: 41.722034 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: 2.95
• LOG S: -4.28
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4