6-(cyclopropylmethoxy)-4-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one

• ChemBase编号: 348508
• 分子式: C19H23N5O3S
• 平均质量: 401.48262
• 单一同位素质量: 401.15216062
• SMILES: c1(C(=O)N2CC(=O)N(CC(C2)OCC2CC2)Cc2cnccc2)c(nns1)C
• Canonical SMILES: O=C1CN(CC(CN1Cc1cccnc1)OCC1CC1)C(=O)c1snnc1C
• InChI: InChI=1S/C19H23N5O3S/c1-13-18(28-22-21-13)19(26)24-10-16(27-12-14-4-5-14)9-23(17(25)11-24)8-15-3-2-6-20-7-15/h2-3,6-7,14,16H,4-5,8-12H2,1H3
• InChIKey: AXDLHAYIDXCWGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(cyclopropylmethoxy)-4-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
• IUPAC传统名: 6-(cyclopropylmethoxy)-4-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
• 别名: 6-(cyclopropylmethoxy)-4-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]-1-(3-pyridinylmethyl)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 18.386917
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.29855037
• LogD (pH = 7.4): 0.36981323
• Log P: 0.37082285
• 摩尔折射率: 104.446 cm^3
• 极化性: 39.525852 Å^3
• 极化表面积: 88.52 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: 6
• 质子供体: 0
• Log P: 1.05
• LOG S: -1.9
• 极化表面积: 88.52 Å^2
• 可自由旋转的化学键: 6