2-methoxy-4-methyl-N-(2-methyl-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}propyl)benzene-1-sulfonamide

• ChemBase编号: 860193
• 分子式: C18H27N5O3S
• 平均质量: 393.50368
• 单一同位素质量: 393.18346075
• SMILES: S(=O)(=O)(NC(c1n2c(nn1)CCNCC2)C(C)C)c1c(cc(cc1)C)OC
• Canonical SMILES: COc1cc(C)ccc1S(=O)(=O)NC(c1nnc2n1CCNCC2)C(C)C
• InChI: InChI=1S/C18H27N5O3S/c1-12(2)17(18-21-20-16-7-8-19-9-10-23(16)18)22-27(24,25)15-6-5-13(3)11-14(15)26-4/h5-6,11-12,17,19,22H,7-10H2,1-4H3
• InChIKey: ATRSJYOOUMMHJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-4-methyl-N-(2-methyl-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}propyl)benzene-1-sulfonamide
• IUPAC传统名: 2-methoxy-4-methyl-N-(2-methyl-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}propyl)benzenesulfonamide
• 别名: 2-methoxy-4-methyl-N-[2-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)propyl]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.47859
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.7678043
• LogD (pH = 7.4): -0.27756378
• Log P: 0.8397173
• 摩尔折射率: 105.4192 cm^3
• 极化性: 40.820568 Å^3
• 极化表面积: 98.14 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: 6
• 质子供体: 2
• Log P: 1.64
• LOG S: -2.46
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 5