4-[(3-chlorophenyl)methyl]-1-[(5-methylthiophen-2-yl)methyl]-1,4-diazepan-5-one

• ChemBase编号: 539708
• 分子式: C18H21ClN2OS
• 平均质量: 348.89014
• 单一同位素质量: 348.10631198
• SMILES: N1(C(=O)CCN(Cc2sc(cc2)C)CC1)Cc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CN1CCN(CCC1=O)Cc1ccc(s1)C
• InChI: InChI=1S/C18H21ClN2OS/c1-14-5-6-17(23-14)13-20-8-7-18(22)21(10-9-20)12-15-3-2-4-16(19)11-15/h2-6,11H,7-10,12-13H2,1H3
• InChIKey: VTCJCXJETYYSPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-chlorophenyl)methyl]-1-[(5-methylthiophen-2-yl)methyl]-1,4-diazepan-5-one
• IUPAC传统名: 4-[(3-chlorophenyl)methyl]-1-[(5-methylthiophen-2-yl)methyl]-1,4-diazepan-5-one
• 别名: 4-(3-chlorobenzyl)-1-[(5-methyl-2-thienyl)methyl]-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): 1.632156
• LogD (pH = 7.4): 3.379153
• Log P: 3.985783
• 摩尔折射率: 96.3949 cm^3
• 极化性: 37.092224 Å^3
• 极化表面积: 23.55 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: 4.32
• LOG S: -2.95
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4