2-[(cyclopropylmethyl)sulfanyl]-1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]ethan-1-one

• ChemBase编号: 418381
• 分子式: C17H23FN2OS
• 平均质量: 322.4407232
• 单一同位素质量: 322.15151259
• SMILES: N1(C(=O)CSCC2CC2)CCN(c2ccc(cc2)F)CCC1
• Canonical SMILES: Fc1ccc(cc1)N1CCCN(CC1)C(=O)CSCC1CC1
• InChI: InChI=1S/C17H23FN2OS/c18-15-4-6-16(7-5-15)19-8-1-9-20(11-10-19)17(21)13-22-12-14-2-3-14/h4-7,14H,1-3,8-13H2
• InChIKey: VDKUMWIFXOENRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(cyclopropylmethyl)sulfanyl]-1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]ethan-1-one
• IUPAC传统名: 2-[(cyclopropylmethyl)sulfanyl]-1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]ethanone
• 别名: 1-{[(cyclopropylmethyl)thio]acetyl}-4-(4-fluorophenyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6246011
• LogD (pH = 7.4): 2.6480322
• Log P: 2.6483393
• 摩尔折射率: 90.3611 cm^3
• 极化性: 34.20189 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 0
• Log P: 3.01
• LOG S: -4.12
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5