N-(4-oxo-4H-chromen-6-yl)-4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide

• ChemBase编号: 676240
• 分子式: C20H21N3O3S
• 平均质量: 383.46404
• 单一同位素质量: 383.13036255
• SMILES: C(=O)(N1CCN(Cc2sccc2)CCC1)Nc1cc2c(=O)ccoc2cc1
• Canonical SMILES: O=C(N1CCCN(CC1)Cc1cccs1)Nc1ccc2c(c1)c(=O)cco2
• InChI: InChI=1S/C20H21N3O3S/c24-18-6-11-26-19-5-4-15(13-17(18)19)21-20(25)23-8-2-7-22(9-10-23)14-16-3-1-12-27-16/h1,3-6,11-13H,2,7-10,14H2,(H,21,25)
• InChIKey: MBLXYVDOTTXKHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-oxo-4H-chromen-6-yl)-4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide
• IUPAC传统名: N-(4-oxochromen-6-yl)-4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide
• 别名: N-(4-oxo-4H-chromen-6-yl)-4-(2-thienylmethyl)-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.57269
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.81860685
• LogD (pH = 7.4): 2.3344243
• Log P: 2.5654314
• 摩尔折射率: 107.0392 cm^3
• 极化性: 39.891594 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.86
• LOG S: -3.58
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 3