N,N-dimethyl-2-(4-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}-1,4-diazepan-1-yl)acetamide

• ChemBase编号: 325050
• 分子式: C19H32N4OS
• 平均质量: 364.54858
• 单一同位素质量: 364.22968266
• SMILES: c1(cc(sc1)CN1CCN(CC(=O)N(C)C)CCC1)CN1CCCC1
• Canonical SMILES: CN(C(=O)CN1CCCN(CC1)Cc1scc(c1)CN1CCCC1)C
• InChI: InChI=1S/C19H32N4OS/c1-20(2)19(24)15-23-9-5-8-22(10-11-23)14-18-12-17(16-25-18)13-21-6-3-4-7-21/h12,16H,3-11,13-15H2,1-2H3
• InChIKey: WHEXPAQQVUISSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-(4-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}-1,4-diazepan-1-yl)acetamide
• IUPAC传统名: N,N-dimethyl-2-(4-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}-1,4-diazepan-1-yl)acetamide
• 别名: N,N-dimethyl-2-(4-{[4-(pyrrolidin-1-ylmethyl)-2-thienyl]methyl}-1,4-diazepan-1-yl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.359413
• LogD (pH = 7.4): -0.96037954
• Log P: 1.2001903
• 摩尔折射率: 106.19 cm^3
• 极化性: 40.926975 Å^3
• 极化表面积: 30.03 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.67
• LOG S: -2.43
• 极化表面积: 30.03 Å^2
• 可自由旋转的化学键: 6