1-[2-(3-chlorophenyl)acetyl]-4-(cyclopropylmethyl)-1,4-diazepan-5-one

• ChemBase编号: 784667
• 分子式: C17H21ClN2O2
• 平均质量: 320.81384
• 单一同位素质量: 320.1291556
• SMILES: N1(C(=O)CCN(C(=O)Cc2cc(Cl)ccc2)CC1)CC1CC1
• Canonical SMILES: Clc1cccc(c1)CC(=O)N1CCC(=O)N(CC1)CC1CC1
• InChI: InChI=1S/C17H21ClN2O2/c18-15-3-1-2-14(10-15)11-17(22)19-7-6-16(21)20(9-8-19)12-13-4-5-13/h1-3,10,13H,4-9,11-12H2
• InChIKey: WAMOYQLBFTZMLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-chlorophenyl)acetyl]-4-(cyclopropylmethyl)-1,4-diazepan-5-one
• IUPAC传统名: 1-[2-(3-chlorophenyl)acetyl]-4-(cyclopropylmethyl)-1,4-diazepan-5-one
• 别名: 1-[(3-chlorophenyl)acetyl]-4-(cyclopropylmethyl)-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.8199061
• LogD (pH = 7.4): 1.8199062
• Log P: 1.8199062
• 摩尔折射率: 86.1586 cm^3
• 极化性: 33.423668 Å^3
• 极化表面积: 40.62 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: 2.44
• LOG S: -2.22
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4