2,3-dimethyl-7-[4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carbonyl]-1H-indole

• ChemBase编号: 647614
• 分子式: C21H25N3OS
• 平均质量: 367.5077
• 单一同位素质量: 367.17183344
• SMILES: c12[nH]c(c(c2cccc1C(=O)N1CCN(Cc2sccc2)CCC1)C)C
• Canonical SMILES: O=C(c1cccc2c1[nH]c(c2C)C)N1CCCN(CC1)Cc1cccs1
• InChI: InChI=1S/C21H25N3OS/c1-15-16(2)22-20-18(15)7-3-8-19(20)21(25)24-10-5-9-23(11-12-24)14-17-6-4-13-26-17/h3-4,6-8,13,22H,5,9-12,14H2,1-2H3
• InChIKey: DGEXKXJONPBGKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-7-[4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carbonyl]-1H-indole
• IUPAC传统名: 2,3-dimethyl-7-[4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carbonyl]-1H-indole
• 别名: 2,3-dimethyl-7-{[4-(2-thienylmethyl)-1,4-diazepan-1-yl]carbonyl}-1H-indole

理论计算性质

JChem

• Acid pKa: 16.08423
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.2032452
• LogD (pH = 7.4): 2.9618676
• Log P: 3.6274168
• 摩尔折射率: 108.6252 cm^3
• 极化性: 41.994324 Å^3
• 极化表面积: 39.34 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: 2
• 质子供体: 1
• Log P: 2.73
• LOG S: -4.21
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 3