4-(cyclopropylmethyl)-1-(2-methoxypyridine-4-carbonyl)-3-(propan-2-yl)-1,4-diazepan-5-one

• ChemBase编号: 709303
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: N1(C(CN(C(=O)c2cc(ncc2)OC)CCC1=O)C(C)C)CC1CC1
• Canonical SMILES: COc1nccc(c1)C(=O)N1CCC(=O)N(C(C1)C(C)C)CC1CC1
• InChI: InChI=1S/C19H27N3O3/c1-13(2)16-12-21(9-7-18(23)22(16)11-14-4-5-14)19(24)15-6-8-20-17(10-15)25-3/h6,8,10,13-14,16H,4-5,7,9,11-12H2,1-3H3
• InChIKey: AEKWISCRPSRZGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclopropylmethyl)-1-(2-methoxypyridine-4-carbonyl)-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC传统名: 4-(cyclopropylmethyl)-3-isopropyl-1-(2-methoxypyridine-4-carbonyl)-1,4-diazepan-5-one
• 别名: 4-(cyclopropylmethyl)-3-isopropyl-1-(2-methoxyisonicotinoyl)-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7588544
• LogD (pH = 7.4): 1.7588799
• Log P: 1.7588803
• 摩尔折射率: 95.3366 cm^3
• 极化性: 36.654324 Å^3
• 极化表面积: 62.74 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: 4
• 质子供体: 0
• Log P: 1.99
• LOG S: -3.42
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5