1-(4-{[2-cyclopropylmethanesulfonyl-1-(oxolan-2-ylmethyl)-1H-imidazol-5-yl]methyl}-1,4-diazepan-1-yl)ethan-1-one

• ChemBase编号: 668304
• 分子式: C20H32N4O4S
• 平均质量: 424.55748
• 单一同位素质量: 424.21442652
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN1CCN(C(=O)C)CCC1)CC1OCCC1
• Canonical SMILES: CC(=O)N1CCCN(CC1)Cc1cnc(n1CC1CCCO1)S(=O)(=O)CC1CC1
• InChI: InChI=1S/C20H32N4O4S/c1-16(25)23-8-3-7-22(9-10-23)13-18-12-21-20(29(26,27)15-17-5-6-17)24(18)14-19-4-2-11-28-19/h12,17,19H,2-11,13-15H2,1H3
• InChIKey: KTUUOYCURBCXDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[2-cyclopropylmethanesulfonyl-1-(oxolan-2-ylmethyl)-1H-imidazol-5-yl]methyl}-1,4-diazepan-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[2-cyclopropylmethanesulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl}-1,4-diazepan-1-yl)ethanone
• 别名: 1-acetyl-4-{[2-[(cyclopropylmethyl)sulfonyl]-1-(tetrahydro-2-furanylmethyl)-1H-imidazol-5-yl]methyl}-1,4-diazepane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.10575635
• LogD (pH = 7.4): -0.051007144
• Log P: -0.05026253
• 摩尔折射率: 111.107 cm^3
• 极化性: 43.82095 Å^3
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.01
• LOG S: 0.57
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 7