1-(7-chloro-9-oxo-9H-fluorene-1-carbonyl)-4-(cyclopropylmethyl)-1,4-diazepan-5-one

• ChemBase编号: 703060
• 分子式: C23H21ClN2O3
• 平均质量: 408.87744
• 单一同位素质量: 408.12407022
• SMILES: c12C(=O)c3c(c2cccc1C(=O)N1CCC(=O)N(CC2CC2)CC1)ccc(c3)Cl
• Canonical SMILES: Clc1ccc2c(c1)C(=O)c1c2cccc1C(=O)N1CCC(=O)N(CC1)CC1CC1
• InChI: InChI=1S/C23H21ClN2O3/c24-15-6-7-16-17-2-1-3-18(21(17)22(28)19(16)12-15)23(29)25-9-8-20(27)26(11-10-25)13-14-4-5-14/h1-3,6-7,12,14H,4-5,8-11,13H2
• InChIKey: DZJCDAFDQMALSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(7-chloro-9-oxo-9H-fluorene-1-carbonyl)-4-(cyclopropylmethyl)-1,4-diazepan-5-one
• IUPAC传统名: 1-(7-chloro-9-oxofluorene-1-carbonyl)-4-(cyclopropylmethyl)-1,4-diazepan-5-one
• 别名: 1-[(7-chloro-9-oxo-9H-fluoren-1-yl)carbonyl]-4-(cyclopropylmethyl)-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): 2.9730732
• LogD (pH = 7.4): 2.9730735
• Log P: 2.9730735
• 摩尔折射率: 111.7609 cm^3
• 极化性: 43.626743 Å^3
• 极化表面积: 57.69 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: 3
• 质子供体: 0
• Log P: 3.53
• LOG S: -3.37
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 3